propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate

C26H33FN5O8P — CID 145393169

About propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate

propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate (PubChem CID 145393169) has the molecular formula C26H33FN5O8P and a molecular weight of 593.55 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate
• PubChem CID: 145393169
• Molecular Formula: C26H33FN5O8P
• Molecular Weight: 593.55 g/mol
• Exact Mass: 593.21
• IUPAC Name: propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate
• SMILES: COC(COP(NC(C)C(=O)OC(C)C)Oc1ccccc1)C(O)C(O)(C#CCF)n1ccc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C26H33FN5O8P/c1-16(2)39-24(35)17(3)31-41(40-18-9-6-5-7-10-18)38-15-20(37-4)21(33)26(36,12-8-13-27)32-14-11-19-22(32)29-25(28)30-23(19)34/h5-7,9-11,14,16-17,20-21,31,33,36H,13,15H2,1-4H3,(H3,28,29,30,34)
• InChIKey: QIIYQQZXSZOFOB-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 183.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate (CID 145393169) is propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate is COC(COP(NC(C)C(=O)OC(C)C)Oc1ccccc1)C(O)C(O)(C#CCF)n1ccc2c(=O)[nH]c(N)nc21.

What is the InChIKey of propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate?

The InChIKey is QIIYQQZXSZOFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN5O8P/c1-16(2)39-24(35)17(3)31-41(40-18-9-6-5-7-10-18)38-15-20(37-4)21(33)26(36,12-8-13-27)32-14-11-19-22(32)29-25(28)30-23(19)34/h5-7,9-11,14,16-17,20-21,31,33,36H,13,15H2,1-4H3,(H3,28,29,30,34).

What are the key properties of propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate?

propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate has a molecular weight of 593.55 g/mol, XLogP of 1.55, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 145393169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).