2-amino-9-[(1R,5R,6S,9S,10R,15R,16R,18S)-7-(6-aminopurin-9-yl)-4,6,13,18-tetrahydroxy-13-oxo-4-sulfanylidene-3,12,14-trioxa-17-thia-4λ5,13λ5-diphosphatetracyclo[13.2.1.05,10.07,9]octadecan-16-yl]-1H-purin-6-one

C22H26N10O9P2S2 — CID 174140557

About 2-amino-9-[(1R,5R,6S,9S,10R,15R,16R,18S)-7-(6-aminopurin-9-yl)-4,6,13,18-tetrahydroxy-13-oxo-4-sulfanylidene-3,12,14-trioxa-17-thia-4λ5,13λ5-diphosphatetracyclo[13.2.1.05,10.07,9]octadecan-16-yl]-1H-purin-6-one

2-amino-9-[(1R,5R,6S,9S,10R,15R,16R,18S)-7-(6-aminopurin-9-yl)-4,6,13,18-tetrahydroxy-13-oxo-4-sulfanylidene-3,12,14-trioxa-17-thia-4λ5,13λ5-diphosphatetracyclo[13.2.1.05,10.07,9]octadecan-16-yl]-1H-purin-6-one (PubChem CID 174140557) has the molecular formula C22H26N10O9P2S2 and a molecular weight of 700.59 g/mol. Its IUPAC name is 2-amino-9-[(1R,5R,6S,9S,10R,15R,16R,18S)-7-(6-aminopurin-9-yl)-4,6,13,18-tetrahydroxy-13-oxo-4-sulfanylidene-3,12,14-trioxa-17-thia-4λ5,13λ5-diphosphatetracyclo[13.2.1.05,10.07,9]octadecan-16-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,5R,6S,9S,10R,15R,16R,18S)-7-(6-aminopurin-9-yl)-4,6,13,18-tetrahydroxy-13-oxo-4-sulfanylidene-3,12,14-trioxa-17-thia-4λ5,13λ5-diphosphatetracyclo[13.2.1.05,10.07,9]octadecan-16-yl]-1H-purin-6-one
• PubChem CID: 174140557
• Molecular Formula: C22H26N10O9P2S2
• Molecular Weight: 700.59 g/mol
• Exact Mass: 700.08
• IUPAC Name: 2-amino-9-[(1R,5R,6S,9S,10R,15R,16R,18S)-7-(6-aminopurin-9-yl)-4,6,13,18-tetrahydroxy-13-oxo-4-sulfanylidene-3,12,14-trioxa-17-thia-4λ5,13λ5-diphosphatetracyclo[13.2.1.05,10.07,9]octadecan-16-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)[C@H]4[C@@H](O)C5(n6cnc7c(N)ncnc76)CC5[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C22H26N10O9P2S2/c23-16-10-17(26-4-25-16)32(6-28-10)22-1-8(22)7-2-40-43(37,38)41-13-12(33)9(3-39-42(36,44)14(7)15(22)34)45-20(13)31-5-27-11-18(31)29-21(24)30-19(11)35/h4-9,12-15,20,33-34H,1-3H2,(H,36,44)(H,37,38)(H2,23,25,26)(H3,24,29,30,35)/t7-,8?,9+,12+,13+,14+,15+,20+,22?,42?/m0/s1
• InChIKey: GMBBQWMCEBRVLW-WXGSYDCFSA-N
• XLogP: -0.99
• TPSA: 284.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.59
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	7
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 2-amino-9-[(1R,5R,6S,9S,10R,15R,16R,18S)-7-(6-aminopurin-9-yl)-4,6,13,18-tetrahydroxy-13-oxo-4-sulfanylidene-3,12,14-trioxa-17-thia-4λ5,13λ5-diphosphatetracyclo[13.2.1.05,10.07,9]octadecan-16-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,5R,6S,9S,10R,15R,16R,18S)-7-(6-aminopurin-9-yl)-4,6,13,18-tetrahydroxy-13-oxo-4-sulfanylidene-3,12,14-trioxa-17-thia-4λ5,13λ5-diphosphatetracyclo[13.2.1.05,10.07,9]octadecan-16-yl]-1H-purin-6-one (CID 174140557) is 2-amino-9-[(1R,5R,6S,9S,10R,15R,16R,18S)-7-(6-aminopurin-9-yl)-4,6,13,18-tetrahydroxy-13-oxo-4-sulfanylidene-3,12,14-trioxa-17-thia-4λ5,13λ5-diphosphatetracyclo[13.2.1.05,10.07,9]octadecan-16-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,5R,6S,9S,10R,15R,16R,18S)-7-(6-aminopurin-9-yl)-4,6,13,18-tetrahydroxy-13-oxo-4-sulfanylidene-3,12,14-trioxa-17-thia-4λ5,13λ5-diphosphatetracyclo[13.2.1.05,10.07,9]octadecan-16-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,5R,6S,9S,10R,15R,16R,18S)-7-(6-aminopurin-9-yl)-4,6,13,18-tetrahydroxy-13-oxo-4-sulfanylidene-3,12,14-trioxa-17-thia-4λ5,13λ5-diphosphatetracyclo[13.2.1.05,10.07,9]octadecan-16-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)[C@H]4[C@@H](O)C5(n6cnc7c(N)ncnc76)CC5[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,5R,6S,9S,10R,15R,16R,18S)-7-(6-aminopurin-9-yl)-4,6,13,18-tetrahydroxy-13-oxo-4-sulfanylidene-3,12,14-trioxa-17-thia-4λ5,13λ5-diphosphatetracyclo[13.2.1.05,10.07,9]octadecan-16-yl]-1H-purin-6-one?

The InChIKey is GMBBQWMCEBRVLW-WXGSYDCFSA-N. The full InChI is InChI=1S/C22H26N10O9P2S2/c23-16-10-17(26-4-25-16)32(6-28-10)22-1-8(22)7-2-40-43(37,38)41-13-12(33)9(3-39-42(36,44)14(7)15(22)34)45-20(13)31-5-27-11-18(31)29-21(24)30-19(11)35/h4-9,12-15,20,33-34H,1-3H2,(H,36,44)(H,37,38)(H2,23,25,26)(H3,24,29,30,35)/t7-,8?,9+,12+,13+,14+,15+,20+,22?,42?/m0/s1.

What are the key properties of 2-amino-9-[(1R,5R,6S,9S,10R,15R,16R,18S)-7-(6-aminopurin-9-yl)-4,6,13,18-tetrahydroxy-13-oxo-4-sulfanylidene-3,12,14-trioxa-17-thia-4λ5,13λ5-diphosphatetracyclo[13.2.1.05,10.07,9]octadecan-16-yl]-1H-purin-6-one?

2-amino-9-[(1R,5R,6S,9S,10R,15R,16R,18S)-7-(6-aminopurin-9-yl)-4,6,13,18-tetrahydroxy-13-oxo-4-sulfanylidene-3,12,14-trioxa-17-thia-4λ5,13λ5-diphosphatetracyclo[13.2.1.05,10.07,9]octadecan-16-yl]-1H-purin-6-one has a molecular weight of 700.59 g/mol, XLogP of -0.99, 2 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,5R,6S,9S,10R,15R,16R,18S)-7-(6-aminopurin-9-yl)-4,6,13,18-tetrahydroxy-13-oxo-4-sulfanylidene-3,12,14-trioxa-17-thia-4λ5,13λ5-diphosphatetracyclo[13.2.1.05,10.07,9]octadecan-16-yl]-1H-purin-6-one is sourced from PubChem (CID 174140557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).