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Nucleosides and nucleotides

Orb3216391

CAS 84274-57-7Formula C28H40N7O20P3SMolar mass 919.65 g/mol
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Orb3216391 chemical structure, C28H40N7O20P3S, CAS 84274-57-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
84274-57-7
Formula
C28H40N7O20P3S
Molar mass
919.65 g/mol
HS code
293499
Category
Nucleosides and nucleotides

What is Orb3216391?

Plain description, key identifiers and synonyms

Orb3216391 is a chemical substance with the molecular formula C28H40N7O20P3S and a molar mass of 919.65 g/mol. Its CAS registry number is 84274-57-7. The IUPAC name is S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3,4,5-trihydroxybenzenecarbothioate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3,4,5-trihydroxybenzenecarbothioate
CAS number
84274-57-7
Molecular formula
C28H40N7O20P3S
InChIKey
WITQWNAHBBXYFF-HDRQGHTBSA-N
InChI
InChI=1S/C28H40N7O20P3S/c1-28(2,22(41)25(42)31-4-3-17(38)30-5-6-59-27(43)13-7-14(36)19(39)15(37)8-13)10-52-58(49,50)55-57(47,48)51-9-16-21(54-56(44,45)46)20(40)26(53-16)35-12-34-18-23(29)32-11-33-24(18)35/h7-8,11-12,16,20-22,26,36-37,39-41H,3-6,9-10H2,1-2H3,(H,30,38)(H,31,42)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t16-,20-,21-,22+,26-/m1/s1
Canonical SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c(O)c(O)c1
Isomeric SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(=C(C(=C4)O)O)O)O

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
919.65 g/molcalc.
Exact mass
919.1262 Dacalc.
LogP (octanol/water)
-0.9calc.
Topological polar surface area
424.3 Ųcalc.
Hydrogen bond donors
12calc.
Hydrogen bond acceptors
21calc.
Rotatable bonds
20calc.
Heavy atoms
59calc.
Rings
4calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.5calc.
Formal charge
0calc.
Stereocentres
7calc.
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(CCCO[PH](=O)O[PH](=O)OCC1CCC(n2cnc3cncnc32)O1)NCCC(=O)NCCSC(=O)c1ccccc1

O=C(CCCO[PH](=O)O[PH](=O)OCC1CCC(n2cnc3cncnc32)O1)NCCC(=O)NCCSC(=O)c1ccccc1

4 rings, 44 atoms.

19 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.

Orb3216391 suppliers

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Orb3216391 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 Orb3216391 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 Orb3216391 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb3216391, based on the data on this page

What is Orb3216391?

Orb3216391 is a chemical substance with the molecular formula C28H40N7O20P3S and a molar mass of 919.65 g/mol. Its CAS registry number is 84274-57-7.

What is the CAS number of Orb3216391?

The CAS registry number of Orb3216391 is 84274-57-7.

What is the molecular formula and weight of Orb3216391?

The molecular formula of Orb3216391 is C28H40N7O20P3S and its molar mass is 919.65 g/mol.

Is Orb3216391 hazardous?

No GHS hazard classification for Orb3216391 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 Orb3216391?

Orb3216391 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 Orb3216391?

Post a free request on CompoundList and suppliers of Orb3216391 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb3216391?

Suppliers quote Orb3216391 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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