9-[(6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one

C21H24N10O10P2S2 — CID 166177531

About 9-[(6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one

9-[(6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one (PubChem CID 166177531) has the molecular formula C21H24N10O10P2S2 and a molecular weight of 702.56 g/mol. Its IUPAC name is 9-[(6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one
• PubChem CID: 166177531
• Molecular Formula: C21H24N10O10P2S2
• Molecular Weight: 702.56 g/mol
• Exact Mass: 702.06
• IUPAC Name: 9-[(6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one
• SMILES: [H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OCC4(COP(=O)(S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ncnc32)C(=O)N1
• InChI: InChI=1S/C21H24N10O10P2S2/c22-14-10-15(25-5-24-14)30(6-26-10)19-12-13-21(39-19,3-35-12)4-37-43(34,45)40-9-1-8(2-36-42(33,44)41-13)38-18(9)31-7-27-11-16(31)28-20(23)29-17(11)32/h5-9,11-13,18-19H,1-4H2,(H,33,44)(H,34,45)(H2,22,24,25)(H2,23,29,32)/t8-,9+,11?,12+,13-,18+,19+,21?,42?,43?/m0/s1
• InChIKey: PBHUBPJQSWEBLL-FYDVUVEYSA-N
• XLogP: -0.56
• TPSA: 252.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.56
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one?

The IUPAC name of 9-[(6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one (CID 166177531) is 9-[(6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one.

What is the SMILES notation for 9-[(6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one?

The canonical SMILES for 9-[(6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one is [H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OCC4(COP(=O)(S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ncnc32)C(=O)N1.

What is the InChIKey of 9-[(6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one?

The InChIKey is PBHUBPJQSWEBLL-FYDVUVEYSA-N. The full InChI is InChI=1S/C21H24N10O10P2S2/c22-14-10-15(25-5-24-14)30(6-26-10)19-12-13-21(39-19,3-35-12)4-37-43(34,45)40-9-1-8(2-36-42(33,44)41-13)38-18(9)31-7-27-11-16(31)28-20(23)29-17(11)32/h5-9,11-13,18-19H,1-4H2,(H,33,44)(H,34,45)(H2,22,24,25)(H2,23,29,32)/t8-,9+,11?,12+,13-,18+,19+,21?,42?,43?/m0/s1.

What are the key properties of 9-[(6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one?

9-[(6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one has a molecular weight of 702.56 g/mol, XLogP of -0.56, 2 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one is sourced from PubChem (CID 166177531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).