2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one

C24H31N10O9P2S2+ — CID 174139936

About 2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one

2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one (PubChem CID 174139936) has the molecular formula C24H31N10O9P2S2+ and a molecular weight of 729.65 g/mol. Its IUPAC name is 2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one
• PubChem CID: 174139936
• Molecular Formula: C24H31N10O9P2S2+
• Molecular Weight: 729.65 g/mol
• Exact Mass: 729.12
• IUPAC Name: 2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one
• SMILES: CO[C@H]1[C@H]2OP(O)(=S)OCC34C[C@@H]3[C@@H](n3cnc5c(N)ncnc53)[C@H](C)[C@@H]4O[P+](O)(S)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C24H30N10O9P2S2/c1-9-14(33-7-29-12-18(25)27-6-28-19(12)33)10-3-24(10)5-40-45(37,47)42-16-15(38-2)11(4-39-44(36,46)43-17(9)24)41-22(16)34-8-30-13-20(34)31-23(26)32-21(13)35/h6-11,14-17,22,36,46H,3-5H2,1-2H3,(H5-,25,26,27,28,31,32,35,37,47)/p+1/t9-,10+,11+,14-,15+,16+,17-,22+,24?,44?,45?/m0/s1
• InChIKey: CTJWQPNQGBMZRX-BCFKLXSNSA-O
• XLogP: 0.87
• TPSA: 255.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.65
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	6
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 2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one (CID 174139936) is 2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one is CO[C@H]1[C@H]2OP(O)(=S)OCC34C[C@@H]3[C@@H](n3cnc5c(N)ncnc53)[C@H](C)[C@@H]4O[P+](O)(S)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one?

The InChIKey is CTJWQPNQGBMZRX-BCFKLXSNSA-O. The full InChI is InChI=1S/C24H30N10O9P2S2/c1-9-14(33-7-29-12-18(25)27-6-28-19(12)33)10-3-24(10)5-40-45(37,47)42-16-15(38-2)11(4-39-44(36,46)43-17(9)24)41-22(16)34-8-30-13-20(34)31-23(26)32-21(13)35/h6-11,14-17,22,36,46H,3-5H2,1-2H3,(H5-,25,26,27,28,31,32,35,37,47)/p+1/t9-,10+,11+,14-,15+,16+,17-,22+,24?,44?,45?/m0/s1.

What are the key properties of 2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one?

2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one has a molecular weight of 729.65 g/mol, XLogP of 0.87, 3 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one is sourced from PubChem (CID 174139936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).