9-[(1R,6R,7S,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-3,10,13-trihydroxy-19-(hydroxymethyl)-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,11.07,9]nonadecan-18-yl]-2-methyl-1H-purin-6-one

C24H29N9O11P2S — CID 174139859

About 9-[(1R,6R,7S,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-3,10,13-trihydroxy-19-(hydroxymethyl)-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,11.07,9]nonadecan-18-yl]-2-methyl-1H-purin-6-one

9-[(1R,6R,7S,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-3,10,13-trihydroxy-19-(hydroxymethyl)-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,11.07,9]nonadecan-18-yl]-2-methyl-1H-purin-6-one (PubChem CID 174139859) has the molecular formula C24H29N9O11P2S and a molecular weight of 713.56 g/mol. Its IUPAC name is 9-[(1R,6R,7S,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-3,10,13-trihydroxy-19-(hydroxymethyl)-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,11.07,9]nonadecan-18-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6R,7S,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-3,10,13-trihydroxy-19-(hydroxymethyl)-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,11.07,9]nonadecan-18-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 174139859
• Molecular Formula: C24H29N9O11P2S
• Molecular Weight: 713.56 g/mol
• Exact Mass: 713.12
• IUPAC Name: 9-[(1R,6R,7S,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-3,10,13-trihydroxy-19-(hydroxymethyl)-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,11.07,9]nonadecan-18-yl]-2-methyl-1H-purin-6-one
• SMILES: Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](O)C5(n6cnc7c(N)ncnc76)CC5[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3CO)c(=O)[nH]1
• InChI: InChI=1S/C24H29N9O11P2S/c1-9-30-21-15(22(36)31-9)28-7-32(21)23-17-10(3-34)13(42-23)5-41-46(39,47)44-16-11(4-40-45(37,38)43-17)12-2-24(12,18(16)35)33-8-29-14-19(25)26-6-27-20(14)33/h6-8,10-13,16-18,23,34-35H,2-5H2,1H3,(H,37,38)(H,39,47)(H2,25,26,27)(H,30,31,36)/t10-,11+,12?,13-,16-,17-,18-,23-,24?,46?/m1/s1
• InChIKey: NGHDPVFLBPDIFP-IPBATUFBSA-N
• XLogP: -0.80
• TPSA: 277.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.56
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6R,7S,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-3,10,13-trihydroxy-19-(hydroxymethyl)-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,11.07,9]nonadecan-18-yl]-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[(1R,6R,7S,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-3,10,13-trihydroxy-19-(hydroxymethyl)-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,11.07,9]nonadecan-18-yl]-2-methyl-1H-purin-6-one (CID 174139859) is 9-[(1R,6R,7S,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-3,10,13-trihydroxy-19-(hydroxymethyl)-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,11.07,9]nonadecan-18-yl]-2-methyl-1H-purin-6-one.

What is the SMILES notation for 9-[(1R,6R,7S,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-3,10,13-trihydroxy-19-(hydroxymethyl)-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,11.07,9]nonadecan-18-yl]-2-methyl-1H-purin-6-one?

The canonical SMILES for 9-[(1R,6R,7S,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-3,10,13-trihydroxy-19-(hydroxymethyl)-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,11.07,9]nonadecan-18-yl]-2-methyl-1H-purin-6-one is Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](O)C5(n6cnc7c(N)ncnc76)CC5[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3CO)c(=O)[nH]1.

What is the InChIKey of 9-[(1R,6R,7S,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-3,10,13-trihydroxy-19-(hydroxymethyl)-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,11.07,9]nonadecan-18-yl]-2-methyl-1H-purin-6-one?

The InChIKey is NGHDPVFLBPDIFP-IPBATUFBSA-N. The full InChI is InChI=1S/C24H29N9O11P2S/c1-9-30-21-15(22(36)31-9)28-7-32(21)23-17-10(3-34)13(42-23)5-41-46(39,47)44-16-11(4-40-45(37,38)43-17)12-2-24(12,18(16)35)33-8-29-14-19(25)26-6-27-20(14)33/h6-8,10-13,16-18,23,34-35H,2-5H2,1H3,(H,37,38)(H,39,47)(H2,25,26,27)(H,30,31,36)/t10-,11+,12?,13-,16-,17-,18-,23-,24?,46?/m1/s1.

What are the key properties of 9-[(1R,6R,7S,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-3,10,13-trihydroxy-19-(hydroxymethyl)-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,11.07,9]nonadecan-18-yl]-2-methyl-1H-purin-6-one?

9-[(1R,6R,7S,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-3,10,13-trihydroxy-19-(hydroxymethyl)-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,11.07,9]nonadecan-18-yl]-2-methyl-1H-purin-6-one has a molecular weight of 713.56 g/mol, XLogP of -0.80, 3 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,7S,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-3,10,13-trihydroxy-19-(hydroxymethyl)-3-oxo-13-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,11.07,9]nonadecan-18-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 174139859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).