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

C20H22FN9O12P2 — CID 166177542

About 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-3,12-dioxo-8-(6-oxo-5H-purin-9-yl)-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-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-3,12-dioxo-8-(6-oxo-5H-purin-9-yl)-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 166177542) has the molecular formula C20H22FN9O12P2 and a molecular weight of 661.39 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-3,12-dioxo-8-(6-oxo-5H-purin-9-yl)-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-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-3,12-dioxo-8-(6-oxo-5H-purin-9-yl)-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: 166177542
• Molecular Formula: C20H22FN9O12P2
• Molecular Weight: 661.39 g/mol
• Exact Mass: 661.08
• IUPAC Name: 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-3,12-dioxo-8-(6-oxo-5H-purin-9-yl)-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)O[C@H]4[C@@H](F)[C@H](N5C=NC6C(=O)N=CN=C65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)C(=O)N1
• InChI: InChI=1S/C20H22FN9O12P2/c21-10-13-9(40-19(10)29-5-25-11-14(29)23-4-24-16(11)31)3-38-43(33,34)41-8-1-7(2-37-44(35,36)42-13)39-18(8)30-6-26-12-15(30)27-20(22)28-17(12)32/h4-13,18-19H,1-3H2,(H,33,34)(H,35,36)(H2,22,28,32)/t7-,8+,9+,10+,11?,12?,13+,18+,19+/m0/s1
• InChIKey: SFFMKLHJPCTCMR-ZIXZORRYSA-N
• XLogP: -1.96
• TPSA: 268.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.39
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-3,12-dioxo-8-(6-oxo-5H-purin-9-yl)-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-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-3,12-dioxo-8-(6-oxo-5H-purin-9-yl)-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 166177542) is 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-3,12-dioxo-8-(6-oxo-5H-purin-9-yl)-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-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-3,12-dioxo-8-(6-oxo-5H-purin-9-yl)-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-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-3,12-dioxo-8-(6-oxo-5H-purin-9-yl)-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)O[C@H]4[C@@H](F)[C@H](N5C=NC6C(=O)N=CN=C65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)C(=O)N1.

What is the InChIKey of 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-3,12-dioxo-8-(6-oxo-5H-purin-9-yl)-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 SFFMKLHJPCTCMR-ZIXZORRYSA-N. The full InChI is InChI=1S/C20H22FN9O12P2/c21-10-13-9(40-19(10)29-5-25-11-14(29)23-4-24-16(11)31)3-38-43(33,34)41-8-1-7(2-37-44(35,36)42-13)39-18(8)30-6-26-12-15(30)27-20(22)28-17(12)32/h4-13,18-19H,1-3H2,(H,33,34)(H,35,36)(H2,22,28,32)/t7-,8+,9+,10+,11?,12?,13+,18+,19+/m0/s1.

What are the key properties of 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-3,12-dioxo-8-(6-oxo-5H-purin-9-yl)-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-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-3,12-dioxo-8-(6-oxo-5H-purin-9-yl)-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 661.39 g/mol, XLogP of -1.96, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-3,12-dioxo-8-(6-oxo-5H-purin-9-yl)-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 166177542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).