2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C20H22ClFN10O11P2S — CID 170925949

About 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 170925949) has the molecular formula C20H22ClFN10O11P2S and a molecular weight of 726.92 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 170925949
• Molecular Formula: C20H22ClFN10O11P2S
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.03
• IUPAC Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4C(F)[C@H](n5cnc6c(N)nc(Cl)nc65)O[C@@H]4COP(=O)(O)O[C@H]2C3O)c(=O)[nH]1
• InChI: InChI=1S/C20H22ClFN10O11P2S/c21-19-27-13(23)8-14(28-19)31(3-25-8)17-7(22)11-6(41-17)2-38-44(35,36)42-12-10(33)5(1-39-45(37,46)43-11)40-18(12)32-4-26-9-15(32)29-20(24)30-16(9)34/h3-7,10-12,17-18,33H,1-2H2,(H,35,36)(H,37,46)(H2,23,27,28)(H3,24,29,30,34)/t5-,6-,7?,10?,11+,12+,17-,18-,45?/m1/s1
• InChIKey: OZBZKCXLFOONDE-WGNHNMNYSA-N
• XLogP: -0.59
• TPSA: 292.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 170925949) is 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4C(F)[C@H](n5cnc6c(N)nc(Cl)nc65)O[C@@H]4COP(=O)(O)O[C@H]2C3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is OZBZKCXLFOONDE-WGNHNMNYSA-N. The full InChI is InChI=1S/C20H22ClFN10O11P2S/c21-19-27-13(23)8-14(28-19)31(3-25-8)17-7(22)11-6(41-17)2-38-44(35,36)42-12-10(33)5(1-39-45(37,46)43-11)40-18(12)32-4-26-9-15(32)29-20(24)30-16(9)34/h3-7,10-12,17-18,33H,1-2H2,(H,35,36)(H,37,46)(H2,23,27,28)(H3,24,29,30,34)/t5-,6-,7?,10?,11+,12+,17-,18-,45?/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 726.92 g/mol, XLogP of -0.59, 2 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 170925949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).