9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one

C22H26FN9O11P2 — CID 174009229

About 9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one

9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 174009229) has the molecular formula C22H26FN9O11P2 and a molecular weight of 673.45 g/mol. Its IUPAC name is 9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 174009229
• Molecular Formula: C22H26FN9O11P2
• Molecular Weight: 673.45 g/mol
• Exact Mass: 673.12
• IUPAC Name: 9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: CO[C@H]1[C@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](F)[C@H]3OP(=O)(O)OC[C@H]2C[C@H]1n1cnc2c(=O)[nH]cnc21
• InChI: InChI=1S/C22H26FN9O11P2/c1-38-16-10(31-7-30-14-20(31)27-6-28-21(14)33)2-9-3-39-44(34,35)43-17-11(4-40-45(36,37)42-15(9)16)41-22(12(17)23)32-8-29-13-18(24)25-5-26-19(13)32/h5-12,15-17,22H,2-4H2,1H3,(H,34,35)(H,36,37)(H2,24,25,26)(H,27,28,33)/t9-,10-,11-,12+,15+,16-,17+,22-/m1/s1
• InChIKey: YVRXHKTVQVOKOW-QXSNGWTDSA-N
• XLogP: 0.37
• TPSA: 263.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.45
LogP ≤ 5	0.37
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-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one (CID 174009229) is 9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one is CO[C@H]1[C@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](F)[C@H]3OP(=O)(O)OC[C@H]2C[C@H]1n1cnc2c(=O)[nH]cnc21.

What is the InChIKey of 9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is YVRXHKTVQVOKOW-QXSNGWTDSA-N. The full InChI is InChI=1S/C22H26FN9O11P2/c1-38-16-10(31-7-30-14-20(31)27-6-28-21(14)33)2-9-3-39-44(34,35)43-17-11(4-40-45(36,37)42-15(9)16)41-22(12(17)23)32-8-29-13-18(24)25-5-26-19(13)32/h5-12,15-17,22H,2-4H2,1H3,(H,34,35)(H,36,37)(H2,24,25,26)(H,27,28,33)/t9-,10-,11-,12+,15+,16-,17+,22-/m1/s1.

What are the key properties of 9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?

9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 673.45 g/mol, XLogP of 0.37, 3 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 174009229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).