9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-11-(methoxymethyl)-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

C20H24FN9O9P2S2 — CID 162679792

About 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-11-(methoxymethyl)-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,23R,24R)-24-fluoro-18-hydroxy-11-(methoxymethyl)-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 162679792) has the molecular formula C20H24FN9O9P2S2 and a molecular weight of 679.55 g/mol. Its IUPAC name is 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-11-(methoxymethyl)-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,23R,24R)-24-fluoro-18-hydroxy-11-(methoxymethyl)-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: 162679792
• Molecular Formula: C20H24FN9O9P2S2
• Molecular Weight: 679.55 g/mol
• Exact Mass: 679.06
• IUPAC Name: 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-11-(methoxymethyl)-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(COC)nc54)COP(=O)(S)O[C@@H]2[C@@H]3F)C(=O)N1
• InChI: InChI=1S/C20H24FN9O9P2S2/c1-34-6-11-23-4-9-16(26-11)29-2-3-35-40(32,42)36-5-10-13(21)15(39-41(33,43)37-7-12(29)25-9)19(38-10)30-8-24-14-17(30)27-20(22)28-18(14)31/h4,8,10,13-15,19H,2-3,5-7H2,1H3,(H,32,42)(H,33,43)(H2,22,28,31)/t10-,13-,14?,15-,19-,40?,41?/m1/s1
• InChIKey: MKSCAVGBRSZSGE-XUEJKUNVSA-N
• XLogP: 0.41
• TPSA: 217.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.55
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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,23R,24R)-24-fluoro-18-hydroxy-11-(methoxymethyl)-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,23R,24R)-24-fluoro-18-hydroxy-11-(methoxymethyl)-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 162679792) is 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-11-(methoxymethyl)-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,23R,24R)-24-fluoro-18-hydroxy-11-(methoxymethyl)-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,23R,24R)-24-fluoro-18-hydroxy-11-(methoxymethyl)-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(COC)nc54)COP(=O)(S)O[C@@H]2[C@@H]3F)C(=O)N1.

What is the InChIKey of 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-11-(methoxymethyl)-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 MKSCAVGBRSZSGE-XUEJKUNVSA-N. The full InChI is InChI=1S/C20H24FN9O9P2S2/c1-34-6-11-23-4-9-16(26-11)29-2-3-35-40(32,42)36-5-10-13(21)15(39-41(33,43)37-7-12(29)25-9)19(38-10)30-8-24-14-17(30)27-20(22)28-18(14)31/h4,8,10,13-15,19H,2-3,5-7H2,1H3,(H,32,42)(H,33,43)(H2,22,28,31)/t10-,13-,14?,15-,19-,40?,41?/m1/s1.

What are the key properties of 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-11-(methoxymethyl)-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,23R,24R)-24-fluoro-18-hydroxy-11-(methoxymethyl)-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 679.55 g/mol, XLogP of 0.41, 3 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-11-(methoxymethyl)-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 162679792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).