1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-fluoro-5H-pyrrolo[2,3-b]pyridin-4-one

C22H24FN7O12P2S — CID 158684517

About 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-fluoro-5H-pyrrolo[2,3-b]pyridin-4-one

1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-fluoro-5H-pyrrolo[2,3-b]pyridin-4-one (PubChem CID 158684517) has the molecular formula C22H24FN7O12P2S and a molecular weight of 691.48 g/mol. Its IUPAC name is 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-fluoro-5H-pyrrolo[2,3-b]pyridin-4-one.

Molecular Properties

• Compound Name: 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-fluoro-5H-pyrrolo[2,3-b]pyridin-4-one
• PubChem CID: 158684517
• Molecular Formula: C22H24FN7O12P2S
• Molecular Weight: 691.48 g/mol
• Exact Mass: 691.07
• IUPAC Name: 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-fluoro-5H-pyrrolo[2,3-b]pyridin-4-one
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cc(F)c2c1N=CCC2=O
• InChI: InChI=1S/C22H24FN7O12P2S/c23-8-3-29(19-12(8)9(31)1-2-25-19)22-17-14(32)10(39-22)4-37-43(34,35)41-16-11(5-38-44(36,45)42-17)40-21(15(16)33)30-7-28-13-18(24)26-6-27-20(13)30/h2-3,6-7,10-11,14-17,21-22,32-33H,1,4-5H2,(H,34,35)(H,36,45)(H2,24,26,27)/t10-,11-,14-,15-,16-,17-,21-,22-,44?/m1/s1
• InChIKey: PJBYAANARJRKLV-XMJPWXRXSA-N
• XLogP: -0.01
• TPSA: 257.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.48
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	5
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 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-fluoro-5H-pyrrolo[2,3-b]pyridin-4-one?

The IUPAC name of 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-fluoro-5H-pyrrolo[2,3-b]pyridin-4-one (CID 158684517) is 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-fluoro-5H-pyrrolo[2,3-b]pyridin-4-one.

What is the SMILES notation for 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-fluoro-5H-pyrrolo[2,3-b]pyridin-4-one?

The canonical SMILES for 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-fluoro-5H-pyrrolo[2,3-b]pyridin-4-one is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cc(F)c2c1N=CCC2=O.

What is the InChIKey of 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-fluoro-5H-pyrrolo[2,3-b]pyridin-4-one?

The InChIKey is PJBYAANARJRKLV-XMJPWXRXSA-N. The full InChI is InChI=1S/C22H24FN7O12P2S/c23-8-3-29(19-12(8)9(31)1-2-25-19)22-17-14(32)10(39-22)4-37-43(34,35)41-16-11(5-38-44(36,45)42-17)40-21(15(16)33)30-7-28-13-18(24)26-6-27-20(13)30/h2-3,6-7,10-11,14-17,21-22,32-33H,1,4-5H2,(H,34,35)(H,36,45)(H2,24,26,27)/t10-,11-,14-,15-,16-,17-,21-,22-,44?/m1/s1.

What are the key properties of 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-fluoro-5H-pyrrolo[2,3-b]pyridin-4-one?

1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-fluoro-5H-pyrrolo[2,3-b]pyridin-4-one has a molecular weight of 691.48 g/mol, XLogP of -0.01, 2 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-fluoro-5H-pyrrolo[2,3-b]pyridin-4-one is sourced from PubChem (CID 158684517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).