3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one

C24H26FN9O8P2S2 — CID 137452501

About 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one

3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (PubChem CID 137452501) has the molecular formula C24H26FN9O8P2S2 and a molecular weight of 713.61 g/mol. Its IUPAC name is 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.

Molecular Properties

• Compound Name: 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
• PubChem CID: 137452501
• Molecular Formula: C24H26FN9O8P2S2
• Molecular Weight: 713.61 g/mol
• Exact Mass: 713.08
• IUPAC Name: 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
• SMILES: Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4ccc5c(=O)[nH]c6nccn6c54)O[C@@H]3COP(O)(=S)OC[C@H]21
• InChI: InChI=1S/C24H26FN9O8P2S2/c25-16-18-15(41-23(16)32-3-1-12-21(35)31-24-27-2-4-33(24)22(12)32)8-40-43(36,45)39-7-13-11(6-38-44(37,46)42-18)5-14(13)34-10-30-17-19(26)28-9-29-20(17)34/h1-4,9-11,13-16,18,23H,5-8H2,(H,36,45)(H,37,46)(H2,26,28,29)(H,27,31,35)/t11-,13-,14-,15-,16-,18-,23-,43?,44?/m1/s1
• InChIKey: CDOGIQURQFOKID-LVEOFVFJSA-N
• XLogP: 1.69
• TPSA: 211.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.61
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?

The IUPAC name of 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (CID 137452501) is 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.

What is the SMILES notation for 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?

The canonical SMILES for 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4ccc5c(=O)[nH]c6nccn6c54)O[C@@H]3COP(O)(=S)OC[C@H]21.

What is the InChIKey of 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?

The InChIKey is CDOGIQURQFOKID-LVEOFVFJSA-N. The full InChI is InChI=1S/C24H26FN9O8P2S2/c25-16-18-15(41-23(16)32-3-1-12-21(35)31-24-27-2-4-33(24)22(12)32)8-40-43(36,45)39-7-13-11(6-38-44(37,46)42-18)5-14(13)34-10-30-17-19(26)28-9-29-20(17)34/h1-4,9-11,13-16,18,23H,5-8H2,(H,36,45)(H,37,46)(H2,26,28,29)(H,27,31,35)/t11-,13-,14-,15-,16-,18-,23-,43?,44?/m1/s1.

What are the key properties of 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?

3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one has a molecular weight of 713.61 g/mol, XLogP of 1.69, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is sourced from PubChem (CID 137452501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).