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

C20H21FN9O10PS — CID 147475528

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

2-amino-9-[(2R,3R,4R,5R)-3-[[(E)-[(3R,4S,5R)-4-fluoro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-ylidene]methoxy]-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 147475528) has the molecular formula C20H21FN9O10PS and a molecular weight of 629.48 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R,5R)-3-[[(E)-[(3R,4S,5R)-4-fluoro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-ylidene]methoxy]-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4R,5R)-3-[[(E)-[(3R,4S,5R)-4-fluoro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-ylidene]methoxy]-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 147475528
• Molecular Formula: C20H21FN9O10PS
• Molecular Weight: 629.48 g/mol
• Exact Mass: 629.09
• IUPAC Name: 2-amino-9-[(2R,3R,4R,5R)-3-[[(E)-[(3R,4S,5R)-4-fluoro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-ylidene]methoxy]-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(O)(=S)O/C=C2/O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@@H](F)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C20H21FN9O10PS/c21-8-11(32)7(39-18(8)29-4-25-9-14(29)23-3-24-16(9)34)2-37-41(36,42)40-13-12(33)6(1-31)38-19(13)30-5-26-10-15(30)27-20(22)28-17(10)35/h2-6,8,11-13,18-19,31-33H,1H2,(H,36,42)(H,23,24,34)(H3,22,27,28,35)/b7-2+/t6-,8+,11-,12-,13-,18-,19-,41?/m1/s1
• InChIKey: FCPPVXZAUCNJOT-HMUDMTDCSA-N
• XLogP: -2.23
• TPSA: 271.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.48
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3-[[(E)-[(3R,4S,5R)-4-fluoro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-ylidene]methoxy]-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 147475528) is 2-amino-9-[(2R,3R,4R,5R)-3-[[(E)-[(3R,4S,5R)-4-fluoro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-ylidene]methoxy]-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(2R,3R,4R,5R)-3-[[(E)-[(3R,4S,5R)-4-fluoro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-ylidene]methoxy]-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(O)(=S)O/C=C2/O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@@H](F)[C@@H]2O)c(=O)[nH]1.

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

The InChIKey is FCPPVXZAUCNJOT-HMUDMTDCSA-N. The full InChI is InChI=1S/C20H21FN9O10PS/c21-8-11(32)7(39-18(8)29-4-25-9-14(29)23-3-24-16(9)34)2-37-41(36,42)40-13-12(33)6(1-31)38-19(13)30-5-26-10-15(30)27-20(22)28-17(10)35/h2-6,8,11-13,18-19,31-33H,1H2,(H,36,42)(H,23,24,34)(H3,22,27,28,35)/b7-2+/t6-,8+,11-,12-,13-,18-,19-,41?/m1/s1.

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

2-amino-9-[(2R,3R,4R,5R)-3-[[(E)-[(3R,4S,5R)-4-fluoro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-ylidene]methoxy]-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 629.48 g/mol, XLogP of -2.23, 7 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4R,5R)-3-[[(E)-[(3R,4S,5R)-4-fluoro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-ylidene]methoxy]-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 147475528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).