9-[(1S,21R,23S,24S)-24-fluoro-18-hydroxy-11-methyl-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-2-imino-5H-purin-6-one

C19H22FN9O8P2S2 — CID 162679756

About 9-[(1S,21R,23S,24S)-24-fluoro-18-hydroxy-11-methyl-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-2-imino-5H-purin-6-one

9-[(1S,21R,23S,24S)-24-fluoro-18-hydroxy-11-methyl-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-2-imino-5H-purin-6-one (PubChem CID 162679756) has the molecular formula C19H22FN9O8P2S2 and a molecular weight of 649.52 g/mol. Its IUPAC name is 9-[(1S,21R,23S,24S)-24-fluoro-18-hydroxy-11-methyl-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-2-imino-5H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1S,21R,23S,24S)-24-fluoro-18-hydroxy-11-methyl-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-2-imino-5H-purin-6-one
• PubChem CID: 162679756
• Molecular Formula: C19H22FN9O8P2S2
• Molecular Weight: 649.52 g/mol
• Exact Mass: 649.05
• IUPAC Name: 9-[(1S,21R,23S,24S)-24-fluoro-18-hydroxy-11-methyl-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-2-imino-5H-purin-6-one
• SMILES: [H]/N=C1/N=C2C(N=CN2[C@H]2O[C@@H]3COP(O)(=S)OCCn4c(nc5cnc(C)nc54)COP(=O)(S)O[C@@H]2[C@H]3F)C(=O)N1
• InChI: InChI=1S/C19H22FN9O8P2S2/c1-8-22-4-9-15(24-8)28-2-3-33-38(31,40)34-5-10-12(20)14(37-39(32,41)35-6-11(28)25-9)18(36-10)29-7-23-13-16(29)26-19(21)27-17(13)30/h4,7,10,12-14,18H,2-3,5-6H2,1H3,(H,31,40)(H,32,41)(H2,21,27,30)/t10-,12+,13?,14-,18+,38?,39?/m1/s1
• InChIKey: AMMULHJLTGIUOR-DSVAJHOUSA-N
• XLogP: 0.58
• TPSA: 207.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.52
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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,23S,24S)-24-fluoro-18-hydroxy-11-methyl-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-2-imino-5H-purin-6-one?

The IUPAC name of 9-[(1S,21R,23S,24S)-24-fluoro-18-hydroxy-11-methyl-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-2-imino-5H-purin-6-one (CID 162679756) is 9-[(1S,21R,23S,24S)-24-fluoro-18-hydroxy-11-methyl-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-2-imino-5H-purin-6-one.

What is the SMILES notation for 9-[(1S,21R,23S,24S)-24-fluoro-18-hydroxy-11-methyl-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-2-imino-5H-purin-6-one?

The canonical SMILES for 9-[(1S,21R,23S,24S)-24-fluoro-18-hydroxy-11-methyl-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-2-imino-5H-purin-6-one is [H]/N=C1/N=C2C(N=CN2[C@H]2O[C@@H]3COP(O)(=S)OCCn4c(nc5cnc(C)nc54)COP(=O)(S)O[C@@H]2[C@H]3F)C(=O)N1.

What is the InChIKey of 9-[(1S,21R,23S,24S)-24-fluoro-18-hydroxy-11-methyl-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-2-imino-5H-purin-6-one?

The InChIKey is AMMULHJLTGIUOR-DSVAJHOUSA-N. The full InChI is InChI=1S/C19H22FN9O8P2S2/c1-8-22-4-9-15(24-8)28-2-3-33-38(31,40)34-5-10-12(20)14(37-39(32,41)35-6-11(28)25-9)18(36-10)29-7-23-13-16(29)26-19(21)27-17(13)30/h4,7,10,12-14,18H,2-3,5-6H2,1H3,(H,31,40)(H,32,41)(H2,21,27,30)/t10-,12+,13?,14-,18+,38?,39?/m1/s1.

What are the key properties of 9-[(1S,21R,23S,24S)-24-fluoro-18-hydroxy-11-methyl-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-2-imino-5H-purin-6-one?

9-[(1S,21R,23S,24S)-24-fluoro-18-hydroxy-11-methyl-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-2-imino-5H-purin-6-one has a molecular weight of 649.52 g/mol, XLogP of 0.58, 1 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,21R,23S,24S)-24-fluoro-18-hydroxy-11-methyl-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-2-imino-5H-purin-6-one is sourced from PubChem (CID 162679756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).