9-[(1R,6R,8R,10S,15S,17R)-8-(6-aminopurin-9-yl)-12-hydroxy-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one

C21H25N10O9PS2 — CID 159771692

About 9-[(1R,6R,8R,10S,15S,17R)-8-(6-aminopurin-9-yl)-12-hydroxy-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one

9-[(1R,6R,8R,10S,15S,17R)-8-(6-aminopurin-9-yl)-12-hydroxy-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one (PubChem CID 159771692) has the molecular formula C21H25N10O9PS2 and a molecular weight of 656.60 g/mol. Its IUPAC name is 9-[(1R,6R,8R,10S,15S,17R)-8-(6-aminopurin-9-yl)-12-hydroxy-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,10S,15S,17R)-8-(6-aminopurin-9-yl)-12-hydroxy-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 159771692
• Molecular Formula: C21H25N10O9PS2
• Molecular Weight: 656.60 g/mol
• Exact Mass: 656.10
• IUPAC Name: 9-[(1R,6R,8R,10S,15S,17R)-8-(6-aminopurin-9-yl)-12-hydroxy-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
• SMILES: Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CNS(=O)(=O)O[C@@H]2C3)c(=O)[nH]1
• InChI: InChI=1S/C21H25N10O9PS2/c1-9-28-19-16(20(32)29-9)26-8-31(19)21-12-2-10(37-21)5-36-41(33,42)39-11-3-14(38-13(11)4-27-43(34,35)40-12)30-7-25-15-17(22)23-6-24-18(15)30/h6-8,10-14,21,27H,2-5H2,1H3,(H,33,42)(H2,22,23,24)(H,28,29,32)/t10-,11-,12+,13+,14+,21+,41?/m0/s1
• InChIKey: VYBJSMMFBWESLG-RLPPYNMNSA-N
• XLogP: -0.72
• TPSA: 245.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.60
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6R,8R,10S,15S,17R)-8-(6-aminopurin-9-yl)-12-hydroxy-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[(1R,6R,8R,10S,15S,17R)-8-(6-aminopurin-9-yl)-12-hydroxy-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one (CID 159771692) is 9-[(1R,6R,8R,10S,15S,17R)-8-(6-aminopurin-9-yl)-12-hydroxy-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one.

What is the SMILES notation for 9-[(1R,6R,8R,10S,15S,17R)-8-(6-aminopurin-9-yl)-12-hydroxy-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The canonical SMILES for 9-[(1R,6R,8R,10S,15S,17R)-8-(6-aminopurin-9-yl)-12-hydroxy-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one is Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CNS(=O)(=O)O[C@@H]2C3)c(=O)[nH]1.

What is the InChIKey of 9-[(1R,6R,8R,10S,15S,17R)-8-(6-aminopurin-9-yl)-12-hydroxy-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The InChIKey is VYBJSMMFBWESLG-RLPPYNMNSA-N. The full InChI is InChI=1S/C21H25N10O9PS2/c1-9-28-19-16(20(32)29-9)26-8-31(19)21-12-2-10(37-21)5-36-41(33,42)39-11-3-14(38-13(11)4-27-43(34,35)40-12)30-7-25-15-17(22)23-6-24-18(15)30/h6-8,10-14,21,27H,2-5H2,1H3,(H,33,42)(H2,22,23,24)(H,28,29,32)/t10-,11-,12+,13+,14+,21+,41?/m0/s1.

What are the key properties of 9-[(1R,6R,8R,10S,15S,17R)-8-(6-aminopurin-9-yl)-12-hydroxy-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

9-[(1R,6R,8R,10S,15S,17R)-8-(6-aminopurin-9-yl)-12-hydroxy-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one has a molecular weight of 656.60 g/mol, XLogP of -0.72, 2 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,10S,15S,17R)-8-(6-aminopurin-9-yl)-12-hydroxy-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 159771692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).