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

C22H38N7O8P — CID 137305378

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

propan-2-yl (2S)-2-[[[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 137305378) has the molecular formula C22H38N7O8P and a molecular weight of 559.56 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 137305378
• Molecular Formula: C22H38N7O8P
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.25
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: COC[C@@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(N[C@@H](C)C(=O)OC(C)C)N[C@@H](C)C(=O)OC(C)C
• InChI: InChI=1S/C22H38N7O8P/c1-12(2)36-20(31)14(5)27-38(33,28-15(6)21(32)37-13(3)4)11-35-16(9-34-7)8-29-10-24-17-18(29)25-22(23)26-19(17)30/h10,12-16H,8-9,11H2,1-7H3,(H2,27,28,33)(H3,23,25,26,30)/t14-,15-,16+/m0/s1
• InChIKey: YXMQAPKKQSZJJV-HRCADAONSA-N
• XLogP: 0.74
• TPSA: 201.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	0.74
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-[[[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 137305378) is propan-2-yl (2S)-2-[[[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-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-[[[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is COC[C@@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(N[C@@H](C)C(=O)OC(C)C)N[C@@H](C)C(=O)OC(C)C.

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

The InChIKey is YXMQAPKKQSZJJV-HRCADAONSA-N. The full InChI is InChI=1S/C22H38N7O8P/c1-12(2)36-20(31)14(5)27-38(33,28-15(6)21(32)37-13(3)4)11-35-16(9-34-7)8-29-10-24-17-18(29)25-22(23)26-19(17)30/h10,12-16H,8-9,11H2,1-7H3,(H2,27,28,33)(H3,23,25,26,30)/t14-,15-,16+/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 559.56 g/mol, XLogP of 0.74, 15 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-[[[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 137305378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).