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

C25H33FN5O8P — CID 157231849

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

propan-2-yl (2S)-3-[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 157231849) has the molecular formula C25H33FN5O8P and a molecular weight of 581.54 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 157231849
• Molecular Formula: C25H33FN5O8P
• Molecular Weight: 581.54 g/mol
• Exact Mass: 581.21
• IUPAC Name: propan-2-yl (2S)-3-[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C(N)(CF)[C@H]1O)Oc1ccccc1
• InChI: InChI=1S/C25H33FN5O8P/c1-14(2)37-22(34)15(3)12-40(35,39-16-7-5-4-6-8-16)36-11-18-19(32)25(28,13-26)23(38-18)31-10-9-17-20(31)29-24(27)30-21(17)33/h4-10,14-15,18-19,23,32H,11-13,28H2,1-3H3,(H3,27,29,30,33)/t15-,18-,19+,23-,25?,40?/m1/s1
• InChIKey: FVMVHQSYPRKXLT-DYTSIAFMSA-N
• XLogP: 2.11
• TPSA: 194.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S)-3-[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 157231849) is propan-2-yl (2S)-3-[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

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

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

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

The InChIKey is FVMVHQSYPRKXLT-DYTSIAFMSA-N. The full InChI is InChI=1S/C25H33FN5O8P/c1-14(2)37-22(34)15(3)12-40(35,39-16-7-5-4-6-8-16)36-11-18-19(32)25(28,13-26)23(38-18)31-10-9-17-20(31)29-24(27)30-21(17)33/h4-10,14-15,18-19,23,32H,11-13,28H2,1-3H3,(H3,27,29,30,33)/t15-,18-,19+,23-,25?,40?/m1/s1.

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

propan-2-yl (2S)-3-[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 581.54 g/mol, XLogP of 2.11, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 157231849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).