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Nucleosides and nucleotides

Orb3141938

CAS 30802-00-7Formula C30H42N7O18P3SMolar mass 913.69 g/mol
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Orb3141938 chemical structure, C30H42N7O18P3S, CAS 30802-00-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
30802-00-7
Formula
C30H42N7O18P3S
Molar mass
913.69 g/mol
HS code
293499
Category
Nucleosides and nucleotides

What is Orb3141938?

Plain description, key identifiers and synonyms

4-coumaroyl-CoA has been reported in Homo sapiens.

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-hydroxyphenyl)prop-2-enethioate
CAS number
30802-00-7
Molecular formula
C30H42N7O18P3S
InChIKey
DMZOKBALNZWDKI-FUEUKBNZSA-N
InChI
InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/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)C=Cc1ccc(O)cc1
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)C=CC4=CC=C(C=C4)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
913.69 g/molcalc.
Exact mass
913.152 Dacalc.
LogP (octanol/water)
0.08calc.
Topological polar surface area
383.9 Ųcalc.
Hydrogen bond donors
10calc.
Hydrogen bond acceptors
19calc.
Rotatable bonds
21calc.
Heavy atoms
59calc.
Rings
4calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.47calc.
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)C=Cc1ccccc1

O=C(CCCO[PH](=O)O[PH](=O)OCC1CCC(n2cnc3cncnc32)O1)NCCC(=O)NCCSC(=O)C=Cc1ccccc1

4 rings, 46 atoms.

15 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.

Orb3141938 suppliers

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Orb3141938 price

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Uses and applications

What the substance is used for, by industry and function

Roles

  • animal metabolite
  • eukaryotic metabolite
  • human metabolite
  • mammalian metabolite
  • metabolite

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 Orb3141938 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 Orb3141938 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb3141938, based on the data on this page

What is Orb3141938?

4-coumaroyl-CoA has been reported in Homo sapiens.

What is the CAS number of Orb3141938?

The CAS registry number of Orb3141938 is 30802-00-7.

What is the molecular formula and weight of Orb3141938?

The molecular formula of Orb3141938 is C30H42N7O18P3S and its molar mass is 913.69 g/mol.

What is Orb3141938 used for?

Known uses and roles of Orb3141938 include animal metabolite, eukaryotic metabolite, human metabolite, mammalian metabolite and metabolite.

Is Orb3141938 hazardous?

No GHS hazard classification for Orb3141938 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 Orb3141938?

Orb3141938 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 Orb3141938?

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What is the price of Orb3141938?

Suppliers quote Orb3141938 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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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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