propan-2-yl (2S)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate

C23H38N7O8P — CID 145178837

About propan-2-yl (2S)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 145178837) has the molecular formula C23H38N7O8P and a molecular weight of 571.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 145178837
• Molecular Formula: C23H38N7O8P
• Molecular Weight: 571.57 g/mol
• Exact Mass: 571.25
• IUPAC Name: propan-2-yl (2S)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(CO[C@H]1COCC(n2cnc3c(=O)[nH]c(N)nc32)C1)N[C@@H](C)C(=O)OC(C)C
• InChI: InChI=1S/C23H38N7O8P/c1-12(2)37-21(32)14(5)28-39(34,29-15(6)22(33)38-13(3)4)11-36-17-7-16(8-35-9-17)30-10-25-18-19(30)26-23(24)27-20(18)31/h10,12-17H,7-9,11H2,1-6H3,(H2,28,29,34)(H3,24,26,27,31)/t14-,15-,16?,17+/m0/s1
• InChIKey: KYRPIHCWNKGODF-KXXMQDLISA-N
• XLogP: 1.06
• TPSA: 201.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.57
LogP ≤ 5	1.06
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)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 145178837) is propan-2-yl (2S)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(CO[C@H]1COCC(n2cnc3c(=O)[nH]c(N)nc32)C1)N[C@@H](C)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is KYRPIHCWNKGODF-KXXMQDLISA-N. The full InChI is InChI=1S/C23H38N7O8P/c1-12(2)37-21(32)14(5)28-39(34,29-15(6)22(33)38-13(3)4)11-36-17-7-16(8-35-9-17)30-10-25-18-19(30)26-23(24)27-20(18)31/h10,12-17H,7-9,11H2,1-6H3,(H2,28,29,34)(H3,24,26,27,31)/t14-,15-,16?,17+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 571.57 g/mol, XLogP of 1.06, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 145178837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).