propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate

C20H32N7O7P — CID 145045985

About propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate

propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate (PubChem CID 145045985) has the molecular formula C20H32N7O7P and a molecular weight of 513.49 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate
• PubChem CID: 145045985
• Molecular Formula: C20H32N7O7P
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.21
• IUPAC Name: propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate
• SMILES: C=C[C@@H](NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](C)C(=O)OCC)C(=O)OC(C)C
• InChI: InChI=1S/C20H32N7O7P/c1-6-14(19(30)34-12(3)4)26-35(31,25-13(5)18(29)33-7-2)11-32-9-8-27-10-22-15-16(27)23-20(21)24-17(15)28/h6,10,12-14H,1,7-9,11H2,2-5H3,(H2,25,26,31)(H3,21,23,24,28)/t13-,14+,35?/m0/s1
• InChIKey: AMICEZAINCVRDB-YUOSMYNRSA-N
• XLogP: 0.51
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate?

The IUPAC name of propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate (CID 145045985) is propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate?

The canonical SMILES for propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate is C=C[C@@H](NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](C)C(=O)OCC)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate?

The InChIKey is AMICEZAINCVRDB-YUOSMYNRSA-N. The full InChI is InChI=1S/C20H32N7O7P/c1-6-14(19(30)34-12(3)4)26-35(31,25-13(5)18(29)33-7-2)11-32-9-8-27-10-22-15-16(27)23-20(21)24-17(15)28/h6,10,12-14H,1,7-9,11H2,2-5H3,(H2,25,26,31)(H3,21,23,24,28)/t13-,14+,35?/m0/s1.

What are the key properties of propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate?

propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate has a molecular weight of 513.49 g/mol, XLogP of 0.51, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate is sourced from PubChem (CID 145045985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).