[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl] phosphate;3-ethylpentane

C39H47ClFN6O10P2- — CID 158750287

About [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl] phosphate;3-ethylpentane

[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl] phosphate;3-ethylpentane (PubChem CID 158750287) has the molecular formula C39H47ClFN6O10P2- and a molecular weight of 876.24 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl] phosphate;3-ethylpentane.

Molecular Properties

• Compound Name: [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl] phosphate;3-ethylpentane
• PubChem CID: 158750287
• Molecular Formula: C39H47ClFN6O10P2-
• Molecular Weight: 876.24 g/mol
• Exact Mass: 875.25
• IUPAC Name: [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl] phosphate;3-ethylpentane
• SMILES: CCC(CC)CC.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)Oc2ccccc2)C(O)[C@H]1F
• InChI: InChI=1S/C32H32ClFN6O10P2.C7H16/c33-32-37-28(35)26-29(38-32)40(19-36-26)30-25(34)27(41)24(48-30)18-47-52(44,45)50-51(43,49-22-14-8-3-9-15-22)39-23(16-20-10-4-1-5-11-20)31(42)46-17-21-12-6-2-7-13-21;1-4-7(5-2)6-3/h1-15,19,23-25,27,30,41H,16-18H2,(H,39,43)(H,44,45)(H2,35,37,38);7H,4-6H2,1-3H3/p-1/t23-,24+,25+,27?,30+,51?;/m0./s1
• InChIKey: INJVHPSEBARISQ-DTCCGSJOSA-M
• XLogP: 7.12
• TPSA: 222.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.24
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl] phosphate;3-ethylpentane?

The IUPAC name of [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl] phosphate;3-ethylpentane (CID 158750287) is [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl] phosphate;3-ethylpentane.

What is the SMILES notation for [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl] phosphate;3-ethylpentane?

The canonical SMILES for [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl] phosphate;3-ethylpentane is CCC(CC)CC.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)Oc2ccccc2)C(O)[C@H]1F.

What is the InChIKey of [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl] phosphate;3-ethylpentane?

The InChIKey is INJVHPSEBARISQ-DTCCGSJOSA-M. The full InChI is InChI=1S/C32H32ClFN6O10P2.C7H16/c33-32-37-28(35)26-29(38-32)40(19-36-26)30-25(34)27(41)24(48-30)18-47-52(44,45)50-51(43,49-22-14-8-3-9-15-22)39-23(16-20-10-4-1-5-11-20)31(42)46-17-21-12-6-2-7-13-21;1-4-7(5-2)6-3/h1-15,19,23-25,27,30,41H,16-18H2,(H,39,43)(H,44,45)(H2,35,37,38);7H,4-6H2,1-3H3/p-1/t23-,24+,25+,27?,30+,51?;/m0./s1.

What are the key properties of [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl] phosphate;3-ethylpentane?

[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl] phosphate;3-ethylpentane has a molecular weight of 876.24 g/mol, XLogP of 7.12, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl] phosphate;3-ethylpentane is sourced from PubChem (CID 158750287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).