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Nucleosides and nucleotides

Orb1908017

Also known as 4-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfanylmethyl]benzonitrile

CAS 2095417-56-2Formula C18H18N6O4SMolar mass 414.45 g/mol
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Orb1908017 chemical structure, C18H18N6O4S, CAS 2095417-56-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
2095417-56-2
Formula
C18H18N6O4S
Molar mass
414.45 g/mol
HS code
293499
Category
Nucleosides and nucleotides

What is Orb1908017?

Plain description, key identifiers and synonyms

Orb1908017 is a chemical substance with the molecular formula C18H18N6O4S and a molar mass of 414.45 g/mol. Its CAS registry number is 2095417-56-2. The IUPAC name is 4-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfanylmethyl]benzonitrile.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
4-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfanylmethyl]benzonitrile
CAS number
2095417-56-2
Molecular formula
C18H18N6O4S
InChIKey
FLWUWSUNBCHXLC-LSCFUAHRSA-N
InChI
InChI=1S/C18H18N6O4S/c19-5-9-1-3-10(4-2-9)7-29-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(6-25)28-17/h1-4,8,11,13-14,17,25-27H,6-7H2,(H2,20,22,23)/t11-,13-,14-,17-/m1/s1
Canonical SMILES
N#Cc1ccc(CSc2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)cc1
Isomeric SMILES
C1=CC(=CC=C1CSC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)C#N

Synonyms

  • 4-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfanylmethyl]benzonitrile

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
414.45 g/molcalc.
Exact mass
414.111 Dacalc.
LogP (octanol/water)
0.18calc.
Topological polar surface area
163.3 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
5calc.
Heavy atoms
29calc.
Rings
4calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.33calc.
Formal charge
0calc.
Stereocentres
4calc.
Lipinski rule of five
Passes (0 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, c1ccc(CSc2ncc3ncn(C4CCCO4)c3n2)cc1

c1ccc(CSc2ncc3ncn(C4CCCO4)c3n2)cc1

4 rings, 22 atoms.

3 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.

Orb1908017 suppliers

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Orb1908017 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 Orb1908017 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 Orb1908017 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb1908017, based on the data on this page

What is Orb1908017?

Orb1908017 is a chemical substance with the molecular formula C18H18N6O4S and a molar mass of 414.45 g/mol. Its CAS registry number is 2095417-56-2. The IUPAC name is 4-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfanylmethyl]benzonitrile.

What is the CAS number of Orb1908017?

The CAS registry number of Orb1908017 is 2095417-56-2.

What is the molecular formula and weight of Orb1908017?

The molecular formula of Orb1908017 is C18H18N6O4S and its molar mass is 414.45 g/mol.

Is Orb1908017 hazardous?

No GHS hazard classification for Orb1908017 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 Orb1908017?

Orb1908017 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 Orb1908017?

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What is the price of Orb1908017?

Suppliers quote Orb1908017 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 Orb1908017

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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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