2-amino-9-[(3R,4R,5R)-4-fluoro-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one

C20H23FN9O9PS — CID 174011517

About 2-amino-9-[(3R,4R,5R)-4-fluoro-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one

2-amino-9-[(3R,4R,5R)-4-fluoro-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one (PubChem CID 174011517) has the molecular formula C20H23FN9O9PS and a molecular weight of 615.50 g/mol. Its IUPAC name is 2-amino-9-[(3R,4R,5R)-4-fluoro-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(3R,4R,5R)-4-fluoro-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
• PubChem CID: 174011517
• Molecular Formula: C20H23FN9O9PS
• Molecular Weight: 615.50 g/mol
• Exact Mass: 615.11
• IUPAC Name: 2-amino-9-[(3R,4R,5R)-4-fluoro-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@]2(OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3O)CO[C@H](CO)[C@H]2F)c(=O)[nH]1
• InChI: InChI=1S/C20H23FN9O9PS/c21-14-9(2-31)36-4-20(14,30-7-26-13-16(30)27-19(22)28-18(13)34)39-40(35,41)37-3-10-8(32)1-11(38-10)29-6-25-12-15(29)23-5-24-17(12)33/h5-11,14,31-32H,1-4H2,(H,35,41)(H,23,24,33)(H3,22,27,28,34)/t8-,9+,10+,11+,14+,20+,40?/m0/s1
• InChIKey: XIERIZWWYAAURE-IQUCGGGWSA-N
• XLogP: -1.88
• TPSA: 250.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.50
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	6
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-[(3R,4R,5R)-4-fluoro-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(3R,4R,5R)-4-fluoro-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one (CID 174011517) is 2-amino-9-[(3R,4R,5R)-4-fluoro-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(3R,4R,5R)-4-fluoro-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(3R,4R,5R)-4-fluoro-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@]2(OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3O)CO[C@H](CO)[C@H]2F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(3R,4R,5R)-4-fluoro-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?

The InChIKey is XIERIZWWYAAURE-IQUCGGGWSA-N. The full InChI is InChI=1S/C20H23FN9O9PS/c21-14-9(2-31)36-4-20(14,30-7-26-13-16(30)27-19(22)28-18(13)34)39-40(35,41)37-3-10-8(32)1-11(38-10)29-6-25-12-15(29)23-5-24-17(12)33/h5-11,14,31-32H,1-4H2,(H,35,41)(H,23,24,33)(H3,22,27,28,34)/t8-,9+,10+,11+,14+,20+,40?/m0/s1.

What are the key properties of 2-amino-9-[(3R,4R,5R)-4-fluoro-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?

2-amino-9-[(3R,4R,5R)-4-fluoro-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one has a molecular weight of 615.50 g/mol, XLogP of -1.88, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(3R,4R,5R)-4-fluoro-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one is sourced from PubChem (CID 174011517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).