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Nucleosides and nucleotides

Orb1984531

CAS 2586047-11-0Formula C27H36N10O14P2S2Molar mass 850.72 g/mol
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Orb1984531 chemical structure, C27H36N10O14P2S2, CAS 2586047-11-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
2586047-11-0
Formula
C27H36N10O14P2S2
Molar mass
850.72 g/mol
HS code
293499
Category
Nucleosides and nucleotides

What is Orb1984531?

Plain description, key identifiers and synonyms

Orb1984531 is a chemical substance with the molecular formula C27H36N10O14P2S2 and a molar mass of 850.72 g/mol. Its CAS registry number is 2586047-11-0. The IUPAC name is 4-[2-[(1R,6R,8R,9R,10S,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]ethyldisulfanyl]pentanoic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
4-[2-[(1R,6R,8R,9R,10S,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-yl]ethyldisulfanyl]pentanoic acid
CAS number
2586047-11-0
Molecular formula
C27H36N10O14P2S2
InChIKey
IBPLNKRENHFZJM-RMMNHKBQSA-N
InChI
InChI=1S/C27H36N10O14P2S2/c1-11(2-3-15(38)39)55-54-5-4-12-13-6-46-53(44,45)51-20-14(49-25(18(20)40)36-9-32-16-21(28)30-8-31-22(16)36)7-47-52(42,43)50-19(12)26(48-13)37-10-33-17-23(37)34-27(29)35-24(17)41/h8-14,18-20,25-26,40H,2-7H2,1H3,(H,38,39)(H,42,43)(H,44,45)(H2,28,30,31)(H3,29,34,35,41)/t11?,12?,13-,14-,18-,19-,20-,25-,26-/m1/s1
Canonical SMILES
CC(CCC(=O)O)SSCCC1C2COP(=O)(O)OC3C(COP(=O)(O)OC1C(n1cnc4c(=O)[nH]c(N)nc41)O2)OC(n1cnc2c(N)ncnc21)C3O
Isomeric SMILES
CC(CCC(=O)O)SSCCC1[C@H]2COP(=O)(O[C@@H]3[C@@H](COP(=O)(O[C@H]1[C@@H](O2)N4C=NC5=C4N=C(NC5=O)N)O)O[C@H]([C@@H]3O)N6C=NC7=C(N=CN=C76)N)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
850.72 g/molcalc.
Exact mass
850.1329 Dacalc.
LogP (octanol/water)
0.94calc.
Topological polar surface area
346.7 Ųcalc.
Hydrogen bond donors
7calc.
Hydrogen bond acceptors
20calc.
Rotatable bonds
10calc.
Heavy atoms
55calc.
Rings
7calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.59calc.
Formal charge
0calc.
Stereocentres
11calc.
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]cnc2c1ncn2C1OC2CO[PH](=O)OC3CC(n4cnc5cncnc54)OC3CO[PH](=O)OC1C2

O=c1[nH]cnc2c1ncn2C1OC2CO[PH](=O)OC3CC(n4cnc5cncnc54)OC3CO[PH](=O)OC1C2

7 rings, 39 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.

Orb1984531 suppliers

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Orb1984531 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 Orb1984531 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 Orb1984531 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb1984531, based on the data on this page

What is Orb1984531?

Orb1984531 is a chemical substance with the molecular formula C27H36N10O14P2S2 and a molar mass of 850.72 g/mol. Its CAS registry number is 2586047-11-0.

What is the CAS number of Orb1984531?

The CAS registry number of Orb1984531 is 2586047-11-0.

What is the molecular formula and weight of Orb1984531?

The molecular formula of Orb1984531 is C27H36N10O14P2S2 and its molar mass is 850.72 g/mol.

Is Orb1984531 hazardous?

No GHS hazard classification for Orb1984531 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 Orb1984531?

Orb1984531 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 Orb1984531?

Post a free request on CompoundList and suppliers of Orb1984531 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb1984531?

Suppliers quote Orb1984531 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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