9-[(1R,6R,7R,9R,15S,16R,20R)-20-(6-aminopurin-9-yl)-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,8,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]purin-6-amine

C22H26N10O9P2S2 — CID 138738540

About 9-[(1R,6R,7R,9R,15S,16R,20R)-20-(6-aminopurin-9-yl)-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,8,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]purin-6-amine

9-[(1R,6R,7R,9R,15S,16R,20R)-20-(6-aminopurin-9-yl)-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,8,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]purin-6-amine (PubChem CID 138738540) has the molecular formula C22H26N10O9P2S2 and a molecular weight of 700.59 g/mol. Its IUPAC name is 9-[(1R,6R,7R,9R,15S,16R,20R)-20-(6-aminopurin-9-yl)-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,8,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(1R,6R,7R,9R,15S,16R,20R)-20-(6-aminopurin-9-yl)-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,8,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]purin-6-amine
• PubChem CID: 138738540
• Molecular Formula: C22H26N10O9P2S2
• Molecular Weight: 700.59 g/mol
• Exact Mass: 700.08
• IUPAC Name: 9-[(1R,6R,7R,9R,15S,16R,20R)-20-(6-aminopurin-9-yl)-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,8,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]purin-6-amine
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OCC[C@@H]1C[C@@H](OP(=O)(S)OC3)[C@H](n2cnc3c(N)ncnc32)O1
• InChI: InChI=1S/C22H26N10O9P2S2/c23-16-12-18(27-6-25-16)31(8-29-12)20-11-3-10(38-20)1-2-36-42(33,44)41-15-14-21(32-9-30-13-17(24)26-7-28-19(13)32)39-22(15,4-35-14)5-37-43(34,45)40-11/h6-11,14-15,20-21H,1-5H2,(H,33,44)(H,34,45)(H2,23,25,27)(H2,24,26,28)/t10-,11-,14-,15+,20-,21-,22-,42?,43?/m1/s1
• InChIKey: OPURJTIEVLOUAM-JIDAWGFTSA-N
• XLogP: 1.25
• TPSA: 241.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.59
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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 9-[(1R,6R,7R,9R,15S,16R,20R)-20-(6-aminopurin-9-yl)-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,8,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]purin-6-amine?

The IUPAC name of 9-[(1R,6R,7R,9R,15S,16R,20R)-20-(6-aminopurin-9-yl)-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,8,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]purin-6-amine (CID 138738540) is 9-[(1R,6R,7R,9R,15S,16R,20R)-20-(6-aminopurin-9-yl)-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,8,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]purin-6-amine.

What is the SMILES notation for 9-[(1R,6R,7R,9R,15S,16R,20R)-20-(6-aminopurin-9-yl)-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,8,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]purin-6-amine?

The canonical SMILES for 9-[(1R,6R,7R,9R,15S,16R,20R)-20-(6-aminopurin-9-yl)-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,8,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]purin-6-amine is Nc1ncnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OCC[C@@H]1C[C@@H](OP(=O)(S)OC3)[C@H](n2cnc3c(N)ncnc32)O1.

What is the InChIKey of 9-[(1R,6R,7R,9R,15S,16R,20R)-20-(6-aminopurin-9-yl)-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,8,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]purin-6-amine?

The InChIKey is OPURJTIEVLOUAM-JIDAWGFTSA-N. The full InChI is InChI=1S/C22H26N10O9P2S2/c23-16-12-18(27-6-25-16)31(8-29-12)20-11-3-10(38-20)1-2-36-42(33,44)41-15-14-21(32-9-30-13-17(24)26-7-28-19(13)32)39-22(15,4-35-14)5-37-43(34,45)40-11/h6-11,14-15,20-21H,1-5H2,(H,33,44)(H,34,45)(H2,23,25,27)(H2,24,26,28)/t10-,11-,14-,15+,20-,21-,22-,42?,43?/m1/s1.

What are the key properties of 9-[(1R,6R,7R,9R,15S,16R,20R)-20-(6-aminopurin-9-yl)-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,8,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]purin-6-amine?

9-[(1R,6R,7R,9R,15S,16R,20R)-20-(6-aminopurin-9-yl)-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,8,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]purin-6-amine has a molecular weight of 700.59 g/mol, XLogP of 1.25, 2 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,7R,9R,15S,16R,20R)-20-(6-aminopurin-9-yl)-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-3,5,8,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]purin-6-amine is sourced from PubChem (CID 138738540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).