propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate

C27H35ClFN4O8P — CID 161095783

About propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 161095783) has the molecular formula C27H35ClFN4O8P and a molecular weight of 629.02 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 161095783
• Molecular Formula: C27H35ClFN4O8P
• Molecular Weight: 629.02 g/mol
• Exact Mass: 628.19
• IUPAC Name: propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@H](C)CP(=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C(Cl)(CF)[C@H]1O
• InChI: InChI=1S/C27H35ClFN4O8P/c1-15(2)38-23(36)16(3)13-42(37,40-17-9-7-6-8-10-17)41-26(4,5)20-19(34)27(28,14-29)24(39-20)33-12-11-18-21(33)31-25(30)32-22(18)35/h6-12,15-16,19-20,24,34H,13-14H2,1-5H3,(H3,30,31,32,35)/t16-,19+,20+,24-,27?,42?/m1/s1
• InChIKey: WJAJITVUNMWILL-WBWSAUMJSA-N
• XLogP: 4.17
• TPSA: 167.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.02
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate (CID 161095783) is propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate is CC(C)OC(=O)[C@H](C)CP(=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C(Cl)(CF)[C@H]1O.

What is the InChIKey of propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is WJAJITVUNMWILL-WBWSAUMJSA-N. The full InChI is InChI=1S/C27H35ClFN4O8P/c1-15(2)38-23(36)16(3)13-42(37,40-17-9-7-6-8-10-17)41-26(4,5)20-19(34)27(28,14-29)24(39-20)33-12-11-18-21(33)31-25(30)32-22(18)35/h6-12,15-16,19-20,24,34H,13-14H2,1-5H3,(H3,30,31,32,35)/t16-,19+,20+,24-,27?,42?/m1/s1.

What are the key properties of propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 629.02 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 161095783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).