9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one

C20H23FN10O11P2 — CID 166177474

About 9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one

9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one (PubChem CID 166177474) has the molecular formula C20H23FN10O11P2 and a molecular weight of 660.41 g/mol. Its IUPAC name is 9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one
• PubChem CID: 166177474
• Molecular Formula: C20H23FN10O11P2
• Molecular Weight: 660.41 g/mol
• Exact Mass: 660.10
• IUPAC Name: 9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one
• SMILES: [H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H](COP(=O)(O)O[C@H]2C3)O[C@@H](n2cnc3c(N)ncnc32)[C@H]4F)C(=O)N1
• InChI: InChI=1S/C20H23FN10O11P2/c21-10-13-9(40-19(10)30-5-26-11-14(22)24-4-25-15(11)30)3-38-43(33,34)41-8-1-7(2-37-44(35,36)42-13)39-18(8)31-6-27-12-16(31)28-20(23)29-17(12)32/h4-10,12-13,18-19H,1-3H2,(H,33,34)(H,35,36)(H2,22,24,25)(H2,23,29,32)/t7-,8-,9+,10-,12?,13?,18+,19+/m0/s1
• InChIKey: IUHOKGXQSZFDGA-SLQJYOSTSA-N
• XLogP: -1.05
• TPSA: 280.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.41
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one?

The IUPAC name of 9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one (CID 166177474) is 9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one.

What is the SMILES notation for 9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one?

The canonical SMILES for 9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one is [H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H](COP(=O)(O)O[C@H]2C3)O[C@@H](n2cnc3c(N)ncnc32)[C@H]4F)C(=O)N1.

What is the InChIKey of 9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one?

The InChIKey is IUHOKGXQSZFDGA-SLQJYOSTSA-N. The full InChI is InChI=1S/C20H23FN10O11P2/c21-10-13-9(40-19(10)30-5-26-11-14(22)24-4-25-15(11)30)3-38-43(33,34)41-8-1-7(2-37-44(35,36)42-13)39-18(8)31-6-27-12-16(31)28-20(23)29-17(12)32/h4-10,12-13,18-19H,1-3H2,(H,33,34)(H,35,36)(H2,22,24,25)(H2,23,29,32)/t7-,8-,9+,10-,12?,13?,18+,19+/m0/s1.

What are the key properties of 9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one?

9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one has a molecular weight of 660.41 g/mol, XLogP of -1.05, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one is sourced from PubChem (CID 166177474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).