9-[(1R,6S,8S,9R,10S,11R,16R,18R,19S)-9-(6-aminopurin-9-yl)-3,10,13,19-tetrahydroxy-3-oxo-13-sulfanylidene-2,4,12,14-tetraoxa-17-thia-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one

C23H27N9O10P2S2 — CID 158070277

About 9-[(1R,6S,8S,9R,10S,11R,16R,18R,19S)-9-(6-aminopurin-9-yl)-3,10,13,19-tetrahydroxy-3-oxo-13-sulfanylidene-2,4,12,14-tetraoxa-17-thia-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one

9-[(1R,6S,8S,9R,10S,11R,16R,18R,19S)-9-(6-aminopurin-9-yl)-3,10,13,19-tetrahydroxy-3-oxo-13-sulfanylidene-2,4,12,14-tetraoxa-17-thia-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one (PubChem CID 158070277) has the molecular formula C23H27N9O10P2S2 and a molecular weight of 715.60 g/mol. Its IUPAC name is 9-[(1R,6S,8S,9R,10S,11R,16R,18R,19S)-9-(6-aminopurin-9-yl)-3,10,13,19-tetrahydroxy-3-oxo-13-sulfanylidene-2,4,12,14-tetraoxa-17-thia-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6S,8S,9R,10S,11R,16R,18R,19S)-9-(6-aminopurin-9-yl)-3,10,13,19-tetrahydroxy-3-oxo-13-sulfanylidene-2,4,12,14-tetraoxa-17-thia-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 158070277
• Molecular Formula: C23H27N9O10P2S2
• Molecular Weight: 715.60 g/mol
• Exact Mass: 715.08
• IUPAC Name: 9-[(1R,6S,8S,9R,10S,11R,16R,18R,19S)-9-(6-aminopurin-9-yl)-3,10,13,19-tetrahydroxy-3-oxo-13-sulfanylidene-2,4,12,14-tetraoxa-17-thia-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one
• SMILES: Cc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)[C@H]5C[C@@]54COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C23H27N9O10P2S2/c1-8-29-20-12(21(35)30-8)28-7-32(20)22-16-14(33)10(46-22)3-39-44(38,45)42-17-15(34)13(9-2-23(9,17)4-40-43(36,37)41-16)31-6-27-11-18(24)25-5-26-19(11)31/h5-7,9-10,13-17,22,33-34H,2-4H2,1H3,(H,36,37)(H,38,45)(H2,24,25,26)(H,29,30,35)/t9-,10-,13-,14-,15+,16-,17+,22-,23-,44?/m1/s1
• InChIKey: WHTCXQIEXDRGQF-RSAWVJEVSA-N
• XLogP: -0.12
• TPSA: 268.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.60
LogP ≤ 5	-0.12
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,6S,8S,9R,10S,11R,16R,18R,19S)-9-(6-aminopurin-9-yl)-3,10,13,19-tetrahydroxy-3-oxo-13-sulfanylidene-2,4,12,14-tetraoxa-17-thia-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[(1R,6S,8S,9R,10S,11R,16R,18R,19S)-9-(6-aminopurin-9-yl)-3,10,13,19-tetrahydroxy-3-oxo-13-sulfanylidene-2,4,12,14-tetraoxa-17-thia-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one (CID 158070277) is 9-[(1R,6S,8S,9R,10S,11R,16R,18R,19S)-9-(6-aminopurin-9-yl)-3,10,13,19-tetrahydroxy-3-oxo-13-sulfanylidene-2,4,12,14-tetraoxa-17-thia-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one.

What is the SMILES notation for 9-[(1R,6S,8S,9R,10S,11R,16R,18R,19S)-9-(6-aminopurin-9-yl)-3,10,13,19-tetrahydroxy-3-oxo-13-sulfanylidene-2,4,12,14-tetraoxa-17-thia-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one?

The canonical SMILES for 9-[(1R,6S,8S,9R,10S,11R,16R,18R,19S)-9-(6-aminopurin-9-yl)-3,10,13,19-tetrahydroxy-3-oxo-13-sulfanylidene-2,4,12,14-tetraoxa-17-thia-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one is Cc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)[C@H]5C[C@@]54COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 9-[(1R,6S,8S,9R,10S,11R,16R,18R,19S)-9-(6-aminopurin-9-yl)-3,10,13,19-tetrahydroxy-3-oxo-13-sulfanylidene-2,4,12,14-tetraoxa-17-thia-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one?

The InChIKey is WHTCXQIEXDRGQF-RSAWVJEVSA-N. The full InChI is InChI=1S/C23H27N9O10P2S2/c1-8-29-20-12(21(35)30-8)28-7-32(20)22-16-14(33)10(46-22)3-39-44(38,45)42-17-15(34)13(9-2-23(9,17)4-40-43(36,37)41-16)31-6-27-11-18(24)25-5-26-19(11)31/h5-7,9-10,13-17,22,33-34H,2-4H2,1H3,(H,36,37)(H,38,45)(H2,24,25,26)(H,29,30,35)/t9-,10-,13-,14-,15+,16-,17+,22-,23-,44?/m1/s1.

What are the key properties of 9-[(1R,6S,8S,9R,10S,11R,16R,18R,19S)-9-(6-aminopurin-9-yl)-3,10,13,19-tetrahydroxy-3-oxo-13-sulfanylidene-2,4,12,14-tetraoxa-17-thia-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one?

9-[(1R,6S,8S,9R,10S,11R,16R,18R,19S)-9-(6-aminopurin-9-yl)-3,10,13,19-tetrahydroxy-3-oxo-13-sulfanylidene-2,4,12,14-tetraoxa-17-thia-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one has a molecular weight of 715.60 g/mol, XLogP of -0.12, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6S,8S,9R,10S,11R,16R,18R,19S)-9-(6-aminopurin-9-yl)-3,10,13,19-tetrahydroxy-3-oxo-13-sulfanylidene-2,4,12,14-tetraoxa-17-thia-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 158070277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).