propan-2-yl (2S)-3-[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate

C26H35FN5O8P — CID 159574166

About propan-2-yl (2S)-3-[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 159574166) has the molecular formula C26H35FN5O8P and a molecular weight of 595.57 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 159574166
• Molecular Formula: C26H35FN5O8P
• Molecular Weight: 595.57 g/mol
• Exact Mass: 595.22
• IUPAC Name: propan-2-yl (2S)-3-[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@H](C)CP(=O)(Oc1ccccc1)O[C@H](C)[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C(N)(CF)[C@H]1O
• InChI: InChI=1S/C26H35FN5O8P/c1-14(2)37-23(35)15(3)12-41(36,40-17-8-6-5-7-9-17)39-16(4)19-20(33)26(29,13-27)24(38-19)32-11-10-18-21(32)30-25(28)31-22(18)34/h5-11,14-16,19-20,24,33H,12-13,29H2,1-4H3,(H3,28,30,31,34)/t15-,16-,19-,20+,24-,26?,41?/m1/s1
• InChIKey: PTTNZZYMRWHBKT-MAJZGSGTSA-N
• XLogP: 2.50
• TPSA: 194.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.57
LogP ≤ 5	2.50
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-[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 159574166) is propan-2-yl (2S)-3-[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

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

What is the InChIKey of propan-2-yl (2S)-3-[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is PTTNZZYMRWHBKT-MAJZGSGTSA-N. The full InChI is InChI=1S/C26H35FN5O8P/c1-14(2)37-23(35)15(3)12-41(36,40-17-8-6-5-7-9-17)39-16(4)19-20(33)26(29,13-27)24(38-19)32-11-10-18-21(32)30-25(28)31-22(18)34/h5-11,14-16,19-20,24,33H,12-13,29H2,1-4H3,(H3,28,30,31,34)/t15-,16-,19-,20+,24-,26?,41?/m1/s1.

What are the key properties of propan-2-yl (2S)-3-[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 595.57 g/mol, XLogP of 2.50, 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-[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 159574166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).