(3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one

C26H32BrFN5O8P — CID 159986663

About (3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one

(3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one (PubChem CID 159986663) has the molecular formula C26H32BrFN5O8P and a molecular weight of 672.45 g/mol. Its IUPAC name is (3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one.

Molecular Properties

• Compound Name: (3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one
• PubChem CID: 159986663
• Molecular Formula: C26H32BrFN5O8P
• Molecular Weight: 672.45 g/mol
• Exact Mass: 671.12
• IUPAC Name: (3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(C[C@@H](C)C(C)=O)Oc2ccccc2CCC(C)=O)C(O)[C@]1(F)Br
• InChI: InChI=1S/C26H32BrFN5O8P/c1-14(16(3)35)12-42(37,41-18-8-6-5-7-17(18)10-9-15(2)34)39-11-19-21(36)26(27,28)24(40-19)33-13-30-20-22(33)31-25(29)32-23(20)38-4/h5-8,13-14,19,21,24,36H,9-12H2,1-4H3,(H2,29,31,32)/t14-,19-,21?,24-,26-,42?/m1/s1
• InChIKey: ZKMSYKHWZWVNEL-PTSCOMMQSA-N
• XLogP: 3.77
• TPSA: 177.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.45
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one?

The IUPAC name of (3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one (CID 159986663) is (3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one.

What is the SMILES notation for (3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one?

The canonical SMILES for (3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(C[C@@H](C)C(C)=O)Oc2ccccc2CCC(C)=O)C(O)[C@]1(F)Br.

What is the InChIKey of (3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one?

The InChIKey is ZKMSYKHWZWVNEL-PTSCOMMQSA-N. The full InChI is InChI=1S/C26H32BrFN5O8P/c1-14(16(3)35)12-42(37,41-18-8-6-5-7-17(18)10-9-15(2)34)39-11-19-21(36)26(27,28)24(40-19)33-13-30-20-22(33)31-25(29)32-23(20)38-4/h5-8,13-14,19,21,24,36H,9-12H2,1-4H3,(H2,29,31,32)/t14-,19-,21?,24-,26-,42?/m1/s1.

What are the key properties of (3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one?

(3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one has a molecular weight of 672.45 g/mol, XLogP of 3.77, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one is sourced from PubChem (CID 159986663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).