2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-1H-purin-6-one

C19H21FN8O9P2S — CID 146541524

About 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-1H-purin-6-one

2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-1H-purin-6-one (PubChem CID 146541524) has the molecular formula C19H21FN8O9P2S and a molecular weight of 618.44 g/mol. Its IUPAC name is 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-1H-purin-6-one
• PubChem CID: 146541524
• Molecular Formula: C19H21FN8O9P2S
• Molecular Weight: 618.44 g/mol
• Exact Mass: 618.06
• IUPAC Name: 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(nc5cnccc54)COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C19H21FN8O9P2S/c20-13-11-6-35-39(32,40)33-4-3-27-10-1-2-22-5-9(10)24-12(27)7-34-38(30,31)37-15(13)18(36-11)28-8-23-14-16(28)25-19(21)26-17(14)29/h1-2,5,8,11,13,15,18H,3-4,6-7H2,(H,30,31)(H,32,40)(H3,21,25,26,29)/t11-,13-,15-,18-,39?/m1/s1
• InChIKey: IPKXIBRKGDLTAP-KJTQSJFQSA-N
• XLogP: 0.65
• TPSA: 223.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.44
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-1H-purin-6-one (CID 146541524) is 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(nc5cnccc54)COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-1H-purin-6-one?

The InChIKey is IPKXIBRKGDLTAP-KJTQSJFQSA-N. The full InChI is InChI=1S/C19H21FN8O9P2S/c20-13-11-6-35-39(32,40)33-4-3-27-10-1-2-22-5-9(10)24-12(27)7-34-38(30,31)37-15(13)18(36-11)28-8-23-14-16(28)25-19(21)26-17(14)29/h1-2,5,8,11,13,15,18H,3-4,6-7H2,(H,30,31)(H,32,40)(H3,21,25,26,29)/t11-,13-,15-,18-,39?/m1/s1.

What are the key properties of 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-1H-purin-6-one?

2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-1H-purin-6-one has a molecular weight of 618.44 g/mol, XLogP of 0.65, 1 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-1H-purin-6-one is sourced from PubChem (CID 146541524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).