bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1R,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]-1H-purin-6-one

C63H72N30O30P6S6 — CID 159576310

About bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1R,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]-1H-purin-6-one

bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1R,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]-1H-purin-6-one (PubChem CID 159576310) has the molecular formula C63H72N30O30P6S6 and a molecular weight of 2107.70 g/mol. Its IUPAC name is bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1R,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]-1H-purin-6-one.

Molecular Properties

• Compound Name: bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1R,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]-1H-purin-6-one
• PubChem CID: 159576310
• Molecular Formula: C63H72N30O30P6S6
• Molecular Weight: 2107.70 g/mol
• Exact Mass: 2106.18
• IUPAC Name: bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1R,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]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(=O)(S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
• InChI: InChI=1S/3C21H24N10O10P2S2/c3*22-14-10-15(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/h3*5-9,12-13,18-19H,1-4H2,(H,33,44)(H,34,45)(H2,22,24,25)(H3,23,28,29,32)/t3*8-,9+,12+,13-,18+,19+,21+,42?,43?/m000/s1
• InChIKey: MILIBQGMIJXBCO-RAQLRGQFSA-N
• XLogP: -1.19
• TPSA: 789.68 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 57
• Rotatable Bonds: 6
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2107.70
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1R,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]-1H-purin-6-one?

The IUPAC name of bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1R,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]-1H-purin-6-one (CID 159576310) is bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1R,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]-1H-purin-6-one.

What is the SMILES notation for bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1R,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]-1H-purin-6-one?

The canonical SMILES for bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1R,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]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(=O)(S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1.

What is the InChIKey of bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1R,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]-1H-purin-6-one?

The InChIKey is MILIBQGMIJXBCO-RAQLRGQFSA-N. The full InChI is InChI=1S/3C21H24N10O10P2S2/c3*22-14-10-15(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/h3*5-9,12-13,18-19H,1-4H2,(H,33,44)(H,34,45)(H2,22,24,25)(H3,23,28,29,32)/t3*8-,9+,12+,13-,18+,19+,21+,42?,43?/m000/s1.

What are the key properties of bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1R,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]-1H-purin-6-one?

bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1R,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]-1H-purin-6-one has a molecular weight of 2107.70 g/mol, XLogP of -1.19, 6 rotatable bonds, 15 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);2-amino-9-[(1R,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]-1H-purin-6-one is sourced from PubChem (CID 159576310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).