2-amino-9-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one

C20H27FN10O11P2 — CID 155884340

About 2-amino-9-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one (PubChem CID 155884340) has the molecular formula C20H27FN10O11P2 and a molecular weight of 664.44 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
• PubChem CID: 155884340
• Molecular Formula: C20H27FN10O11P2
• Molecular Weight: 664.44 g/mol
• Exact Mass: 664.13
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](F)[C@@H](COP(=O)(O)O[C@@H]1C2)O[C@H]3N1C=NC2C(=O)NC(N)NC21
• InChI: InChI=1S/C20H27FN10O11P2/c21-10-9-3-38-43(33,34)41-8-1-7(39-18(8)30-5-26-11-14(22)24-4-25-15(11)30)2-37-44(35,36)42-13(10)19(40-9)31-6-27-12-16(31)28-20(23)29-17(12)32/h4-10,12-13,16,18-20,28H,1-3,23H2,(H,29,32)(H,33,34)(H,35,36)(H2,22,24,25)/t7-,8+,9+,10+,12?,13+,16?,18+,19+,20?/m0/s1
• InChIKey: SBXXUZAPQNJNIB-QZNXCCNLSA-N
• XLogP: -2.22
• TPSA: 282.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.44
LogP ≤ 5	-2.22
H-Bond Donors ≤ 5	6
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,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one (CID 155884340) is 2-amino-9-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](F)[C@@H](COP(=O)(O)O[C@@H]1C2)O[C@H]3N1C=NC2C(=O)NC(N)NC21.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

The InChIKey is SBXXUZAPQNJNIB-QZNXCCNLSA-N. The full InChI is InChI=1S/C20H27FN10O11P2/c21-10-9-3-38-43(33,34)41-8-1-7(39-18(8)30-5-26-11-14(22)24-4-25-15(11)30)2-37-44(35,36)42-13(10)19(40-9)31-6-27-12-16(31)28-20(23)29-17(12)32/h4-10,12-13,16,18-20,28H,1-3,23H2,(H,29,32)(H,33,34)(H,35,36)(H2,22,24,25)/t7-,8+,9+,10+,12?,13+,16?,18+,19+,20?/m0/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one has a molecular weight of 664.44 g/mol, XLogP of -2.22, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one is sourced from PubChem (CID 155884340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).