9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-10-isocyano-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one

C21H21FN8O8P2S2 — CID 159663704

About 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-10-isocyano-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one

9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-10-isocyano-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one (PubChem CID 159663704) has the molecular formula C21H21FN8O8P2S2 and a molecular weight of 658.53 g/mol. Its IUPAC name is 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-10-isocyano-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-10-isocyano-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 159663704
• Molecular Formula: C21H21FN8O8P2S2
• Molecular Weight: 658.53 g/mol
• Exact Mass: 658.04
• IUPAC Name: 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-10-isocyano-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one
• SMILES: [C-]#[N+]c1cnc2c(c1)nc1n2CCOP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@H](OP(=O)(S)OC1)[C@@H]2F
• InChI: InChI=1S/C21H21FN8O8P2S2/c1-10-26-19-16(20(31)27-10)25-9-30(19)21-17-15(22)13(37-21)7-35-39(32,41)34-4-3-29-14(8-36-40(33,42)38-17)28-12-5-11(23-2)6-24-18(12)29/h5-6,9,13,15,17,21H,3-4,7-8H2,1H3,(H,32,41)(H,33,42)(H,26,27,31)/t13-,15-,17-,21-,39?,40?/m1/s1
• InChIKey: MTDFAFULZYIHFP-WORAJMPWSA-N
• XLogP: 2.86
• TPSA: 182.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.53
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-10-isocyano-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-10-isocyano-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one (CID 159663704) is 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-10-isocyano-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one.

What is the SMILES notation for 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-10-isocyano-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one?

The canonical SMILES for 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-10-isocyano-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one is [C-]#[N+]c1cnc2c(c1)nc1n2CCOP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@H](OP(=O)(S)OC1)[C@@H]2F.

What is the InChIKey of 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-10-isocyano-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one?

The InChIKey is MTDFAFULZYIHFP-WORAJMPWSA-N. The full InChI is InChI=1S/C21H21FN8O8P2S2/c1-10-26-19-16(20(31)27-10)25-9-30(19)21-17-15(22)13(37-21)7-35-39(32,41)34-4-3-29-14(8-36-40(33,42)38-17)28-12-5-11(23-2)6-24-18(12)29/h5-6,9,13,15,17,21H,3-4,7-8H2,1H3,(H,32,41)(H,33,42)(H,26,27,31)/t13-,15-,17-,21-,39?,40?/m1/s1.

What are the key properties of 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-10-isocyano-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one?

9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-10-isocyano-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one has a molecular weight of 658.53 g/mol, XLogP of 2.86, 1 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-10-isocyano-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 159663704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).