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

C34H45ClFN6O10P2- — CID 160963987

About [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[(2-methyl-1-oxo-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 [[(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)amino]-phenoxyphosphoryl] phosphate;3-ethylpentane (PubChem CID 160963987) has the molecular formula C34H45ClFN6O10P2- and a molecular weight of 814.16 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[(2-methyl-1-oxo-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 [[(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)amino]-phenoxyphosphoryl] phosphate;3-ethylpentane
• PubChem CID: 160963987
• Molecular Formula: C34H45ClFN6O10P2-
• Molecular Weight: 814.16 g/mol
• Exact Mass: 813.24
• IUPAC Name: [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)amino]-phenoxyphosphoryl] phosphate;3-ethylpentane
• SMILES: CC(C)(NP(=O)(Oc1ccccc1)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](F)C1O)C(=O)OCc1ccccc1.CCC(CC)CC
• InChI: InChI=1S/C27H30ClFN6O10P2.C7H16/c1-27(2,25(37)41-13-16-9-5-3-6-10-16)34-46(38,44-17-11-7-4-8-12-17)45-47(39,40)42-14-18-21(36)19(29)24(43-18)35-15-31-20-22(30)32-26(28)33-23(20)35;1-4-7(5-2)6-3/h3-12,15,18-19,21,24,36H,13-14H2,1-2H3,(H,34,38)(H,39,40)(H2,30,32,33);7H,4-6H2,1-3H3/p-1/t18-,19-,21?,24-,46?;/m1./s1
• InChIKey: SXJIRKMLZDYRAY-UFDKEFTLSA-M
• XLogP: 6.29
• TPSA: 222.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.16
LogP ≤ 5	6.29
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 [[(2-methyl-1-oxo-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 [[(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)amino]-phenoxyphosphoryl] phosphate;3-ethylpentane (CID 160963987) is [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[(2-methyl-1-oxo-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 [[(2-methyl-1-oxo-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 [[(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)amino]-phenoxyphosphoryl] phosphate;3-ethylpentane is CC(C)(NP(=O)(Oc1ccccc1)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](F)C1O)C(=O)OCc1ccccc1.CCC(CC)CC.

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

The InChIKey is SXJIRKMLZDYRAY-UFDKEFTLSA-M. The full InChI is InChI=1S/C27H30ClFN6O10P2.C7H16/c1-27(2,25(37)41-13-16-9-5-3-6-10-16)34-46(38,44-17-11-7-4-8-12-17)45-47(39,40)42-14-18-21(36)19(29)24(43-18)35-15-31-20-22(30)32-26(28)33-23(20)35;1-4-7(5-2)6-3/h3-12,15,18-19,21,24,36H,13-14H2,1-2H3,(H,34,38)(H,39,40)(H2,30,32,33);7H,4-6H2,1-3H3/p-1/t18-,19-,21?,24-,46?;/m1./s1.

What are the key properties of [(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[(2-methyl-1-oxo-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 [[(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)amino]-phenoxyphosphoryl] phosphate;3-ethylpentane has a molecular weight of 814.16 g/mol, XLogP of 6.29, 16 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 [[(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)amino]-phenoxyphosphoryl] phosphate;3-ethylpentane is sourced from PubChem (CID 160963987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).