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Heterocyclic building blocks

Orb3237615

CAS 640749-85-5Formula C44H54N7O7PMolar mass 823.93 g/mol
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Orb3237615 chemical structure, C44H54N7O7P, CAS 640749-85-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
640749-85-5
Formula
C44H54N7O7P
Molar mass
823.93 g/mol
HS code
293499
Category
Heterocyclic building blocks

What is Orb3237615?

Plain description, key identifiers and synonyms

Orb3237615 is a chemical substance with the molecular formula C44H54N7O7P and a molar mass of 823.93 g/mol. Its CAS registry number is 640749-85-5. The IUPAC name is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CAS number
640749-85-5
Molecular formula
C44H54N7O7P
InChIKey
KCRBSBBOQQEEQQ-KRPTXEAFSA-N
InChI
InChI=1S/C44H54N7O7P/c1-29(2)26-46-43-48-41-40(42(52)49-43)47-28-50(41)39-25-37(58-59(56-24-12-23-45)51(30(3)4)31(5)6)38(57-39)27-55-44(32-13-10-9-11-14-32,33-15-19-35(53-7)20-16-33)34-17-21-36(54-8)22-18-34/h9-11,13-22,26,28-31,37-39H,12,24-25,27H2,1-8H3,(H,48,49,52)/t37-,38+,39+,59?/m0/s1
Canonical SMILES
COc1ccc(C(OCC2OC(n3cnc4c(=O)[nH]c(N=CC(C)C)nc43)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
Isomeric SMILES
CC(C)C=NC1=NC2=C(C(=O)N1)N=CN2[C@H]3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)OP(N(C(C)C)C(C)C)OCCC#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
823.93 g/molcalc.
Exact mass
823.3822 Dacalc.
LogP (octanol/water)
8.45calc.
Topological polar surface area
158.3 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
12calc.
Rotatable bonds
19calc.
Heavy atoms
59calc.
Rings
6calc.
Aromatic rings
5calc.
Fraction sp3 carbons
0.43calc.
Formal charge
0calc.
Stereocentres
4calc.
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=c1[nH]cnc2c1ncn2C1CCC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1

O=c1[nH]cnc2c1ncn2C1CCC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1

6 rings, 36 atoms.

183 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.

Orb3237615 suppliers

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Orb3237615 price

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Uses and applications

What the substance is used for, by industry and function

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 Orb3237615 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 Orb3237615 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb3237615, based on the data on this page

What is Orb3237615?

Orb3237615 is a chemical substance with the molecular formula C44H54N7O7P and a molar mass of 823.93 g/mol. Its CAS registry number is 640749-85-5.

What is the CAS number of Orb3237615?

The CAS registry number of Orb3237615 is 640749-85-5.

What is the molecular formula and weight of Orb3237615?

The molecular formula of Orb3237615 is C44H54N7O7P and its molar mass is 823.93 g/mol.

What is Orb3237615 used for?

Known uses and roles of Orb3237615 include building blocks in research and laboratory.

Is Orb3237615 hazardous?

No GHS hazard classification for Orb3237615 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 Orb3237615?

Orb3237615 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 Orb3237615?

Post a free request on CompoundList and suppliers of Orb3237615 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb3237615?

Suppliers quote Orb3237615 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

Practical guides that help when you source, ship or handle Orb3237615

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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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