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Nucleosides and nucleotides

Orb533245

CAS 289633-56-3Formula C34H42N12O28P6Molar mass 1,252.61 g/mol
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Orb533245 chemical structure, C34H42N12O28P6, CAS 289633-56-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
289633-56-3
Formula
C34H42N12O28P6
Molar mass
1,252.61 g/mol
HS code
293499
Category
Nucleosides and nucleotides

What is Orb533245?

Plain description, key identifiers and synonyms

Orb533245 is a chemical substance with the molecular formula C34H42N12O28P6 and a molar mass of 1,252.61 g/mol. Its CAS registry number is 289633-56-3. The IUPAC name is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate
CAS number
289633-56-3
Molecular formula
C34H42N12O28P6
InChIKey
YENKLZDONPVCEY-HFHOQTCASA-N
InChI
InChI=1S/2C17H21N6O14P3/c18-9-4-2-1-3-8(9)17(25)35-13-10(5-33-39(29,30)37-40(31,32)36-38(26,27)28)34-16(12(13)24)23-7-22-11-14(19)20-6-21-15(11)23;18-9-4-2-1-3-8(9)17(25)35-13-12(24)10(5-33-39(29,30)37-40(31,32)36-38(26,27)28)34-16(13)23-7-22-11-14(19)20-6-21-15(11)23/h2*1-4,6-7,10,12-13,16,24H,5,18H2,(H,29,30)(H,31,32)(H2,19,20,21)(H2,26,27,28)/t2*10-,12-,13-,16-/m11/s1
Canonical SMILES
Nc1ccccc1C(=O)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O.Nc1ccccc1C(=O)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21
Isomeric SMILES
C1=CC=C(C(=C1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N.C1=CC=C(C(=C1)C(=O)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
1,252.61 g/molcalc.
Exact mass
1,252.0657 Dacalc.
LogP (octanol/water)
-0.36calc.
Topological polar surface area
622.4 Ųcalc.
Hydrogen bond donors
14calc.
Hydrogen bond acceptors
30calc.
Rotatable bonds
20calc.
Heavy atoms
80calc.
Rings
8calc.
Aromatic rings
6calc.
Fraction sp3 carbons
0.29calc.
Formal charge
0calc.
Stereocentres
12calc.
Components
2calc.
Lipinski rule of five
Fails (3 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(OC1COC(n2cnc3cncnc32)C1)c1ccccc1

O=C(OC1COC(n2cnc3cncnc32)C1)c1ccccc1

4 rings, 23 atoms.

14 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Orb533245 suppliers

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Orb533245 price

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Orb533245 is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Orb533245 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb533245, based on the data on this page

What is Orb533245?

Orb533245 is a chemical substance with the molecular formula C34H42N12O28P6 and a molar mass of 1,252.61 g/mol. Its CAS registry number is 289633-56-3.

What is the CAS number of Orb533245?

The CAS registry number of Orb533245 is 289633-56-3.

What is the molecular formula and weight of Orb533245?

The molecular formula of Orb533245 is C34H42N12O28P6 and its molar mass is 1,252.61 g/mol.

Is Orb533245 hazardous?

No GHS hazard classification for Orb533245 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Orb533245?

Orb533245 is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb533245?

Post a free request on CompoundList and suppliers of Orb533245 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb533245?

Suppliers quote Orb533245 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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