2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-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]-1H-purin-6-one

C18H20FN9O9P2S — CID 146540800

About 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-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-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one (PubChem CID 146540800) has the molecular formula C18H20FN9O9P2S and a molecular weight of 619.42 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-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-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-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one
• PubChem CID: 146540800
• Molecular Formula: C18H20FN9O9P2S
• Molecular Weight: 619.42 g/mol
• Exact Mass: 619.06
• IUPAC Name: 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(nc5cncnc54)COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C18H20FN9O9P2S/c19-11-9-4-35-39(32,40)33-2-1-27-10(24-8-3-21-6-22-14(8)27)5-34-38(30,31)37-13(11)17(36-9)28-7-23-12-15(28)25-18(20)26-16(12)29/h3,6-7,9,11,13,17H,1-2,4-5H2,(H,30,31)(H,32,40)(H3,20,25,26,29)/t9-,11-,13-,17-,39?/m1/s1
• InChIKey: ZLOGXSPWBRPFLC-LXADTRLUSA-N
• XLogP: 0.04
• TPSA: 236.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.42
LogP ≤ 5	0.04
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 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-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]-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-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one (CID 146540800) is 2-amino-9-[(1S,21R,23R,24R)-24-fluoro-3,18-dihydroxy-3-oxo-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-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-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-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-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(nc5cncnc54)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-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one?

The InChIKey is ZLOGXSPWBRPFLC-LXADTRLUSA-N. The full InChI is InChI=1S/C18H20FN9O9P2S/c19-11-9-4-35-39(32,40)33-2-1-27-10(24-8-3-21-6-22-14(8)27)5-34-38(30,31)37-13(11)17(36-9)28-7-23-12-15(28)25-18(20)26-16(12)29/h3,6-7,9,11,13,17H,1-2,4-5H2,(H,30,31)(H,32,40)(H3,20,25,26,29)/t9-,11-,13-,17-,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-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-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-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one has a molecular weight of 619.42 g/mol, XLogP of 0.04, 1 rotatable bonds, 4 hydrogen bond donors, and 16 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-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one is sourced from PubChem (CID 146540800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).