1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione

C19H23F2N7O11P2S — CID 170260317

About 1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione

1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione (PubChem CID 170260317) has the molecular formula C19H23F2N7O11P2S and a molecular weight of 657.44 g/mol. Its IUPAC name is 1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione
• PubChem CID: 170260317
• Molecular Formula: C19H23F2N7O11P2S
• Molecular Weight: 657.44 g/mol
• Exact Mass: 657.06
• IUPAC Name: 1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione
• SMILES: CO[C@@H]1COP(O)(=S)O[C@H]2[C@@H](F)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1F
• InChI: InChI=1S/C19H23F2N7O11P2S/c1-34-8-4-36-41(33,42)38-14-9(37-17(12(14)21)27-3-2-10(29)26-19(27)30)5-35-40(31,32)39-18(11(8)20)28-7-25-13-15(22)23-6-24-16(13)28/h2-3,6-9,11-12,14,17-18H,4-5H2,1H3,(H,31,32)(H,33,42)(H2,22,23,24)(H,26,29,30)/t8-,9-,11-,12-,14-,17-,18-,41?/m1/s1
• InChIKey: JYNJGQZUZZGZBB-LISWBLROSA-N
• XLogP: -0.19
• TPSA: 237.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.44
LogP ≤ 5	-0.19
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 1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione (CID 170260317) is 1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione is CO[C@@H]1COP(O)(=S)O[C@H]2[C@@H](F)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1F.

What is the InChIKey of 1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione?

The InChIKey is JYNJGQZUZZGZBB-LISWBLROSA-N. The full InChI is InChI=1S/C19H23F2N7O11P2S/c1-34-8-4-36-41(33,42)38-14-9(37-17(12(14)21)27-3-2-10(29)26-19(27)30)5-35-40(31,32)39-18(11(8)20)28-7-25-13-15(22)23-6-24-16(13)28/h2-3,6-9,11-12,14,17-18H,4-5H2,1H3,(H,31,32)(H,33,42)(H2,22,23,24)(H,26,29,30)/t8-,9-,11-,12-,14-,17-,18-,41?/m1/s1.

What are the key properties of 1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione?

1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione has a molecular weight of 657.44 g/mol, XLogP of -0.19, 3 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 170260317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).