9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one

C24H30FN9O10P2 — CID 160917517

About 9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one

9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one (PubChem CID 160917517) has the molecular formula C24H30FN9O10P2 and a molecular weight of 685.50 g/mol. Its IUPAC name is 9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 160917517
• Molecular Formula: C24H30FN9O10P2
• Molecular Weight: 685.50 g/mol
• Exact Mass: 685.16
• IUPAC Name: 9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
• SMILES: COC1C2CO[P@](C)(=O)OC3C(CO[P@](C)(=O)OC1C(n1cnc4c(=O)[nH]c(C)nc41)O2)OC(n1cnc2c(N)ncnc21)C3F
• InChI: InChI=1S/C24H30FN9O10P2/c1-10-31-21-15(22(35)32-10)30-9-34(21)24-18-17(38-2)12(42-24)6-40-45(3,36)43-16-11(5-39-46(4,37)44-18)41-23(13(16)25)33-8-29-14-19(26)27-7-28-20(14)33/h7-9,11-13,16-18,23-24H,5-6H2,1-4H3,(H2,26,27,28)(H,31,32,35)/t11?,12?,13?,16?,17?,18?,23?,24?,45-,46-/m0/s1
• InChIKey: SRPFQEYDJWYKTG-WDWIWRMZSA-N
• XLogP: 1.46
• TPSA: 231.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.50
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
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 9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one (CID 160917517) is 9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one.

What is the SMILES notation for 9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The canonical SMILES for 9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one is COC1C2CO[P@](C)(=O)OC3C(CO[P@](C)(=O)OC1C(n1cnc4c(=O)[nH]c(C)nc41)O2)OC(n1cnc2c(N)ncnc21)C3F.

What is the InChIKey of 9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The InChIKey is SRPFQEYDJWYKTG-WDWIWRMZSA-N. The full InChI is InChI=1S/C24H30FN9O10P2/c1-10-31-21-15(22(35)32-10)30-9-34(21)24-18-17(38-2)12(42-24)6-40-45(3,36)43-16-11(5-39-46(4,37)44-18)41-23(13(16)25)33-8-29-14-19(26)27-7-28-20(14)33/h7-9,11-13,16-18,23-24H,5-6H2,1-4H3,(H2,26,27,28)(H,31,32,35)/t11?,12?,13?,16?,17?,18?,23?,24?,45-,46-/m0/s1.

What are the key properties of 9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one has a molecular weight of 685.50 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 160917517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).