propan-2-yl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]cyclopropane-1-carboxylate

C22H35N6O7P — CID 167268803

About propan-2-yl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]cyclopropane-1-carboxylate

propan-2-yl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]cyclopropane-1-carboxylate (PubChem CID 167268803) has the molecular formula C22H35N6O7P and a molecular weight of 526.53 g/mol. Its IUPAC name is propan-2-yl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]cyclopropane-1-carboxylate
• PubChem CID: 167268803
• Molecular Formula: C22H35N6O7P
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.23
• IUPAC Name: propan-2-yl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]cyclopropane-1-carboxylate
• SMILES: CC(C)OC(=O)[C@H](C)O[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC1(C(=O)OC(C)C)CC1
• InChI: InChI=1S/C22H35N6O7P/c1-13(2)33-20(29)16(6)35-36(31,27-22(7-8-22)21(30)34-14(3)4)12-32-15(5)9-28-11-26-17-18(23)24-10-25-19(17)28/h10-11,13-16H,7-9,12H2,1-6H3,(H,27,31)(H2,23,24,25)/t15-,16+,36+/m1/s1
• InChIKey: GSJZQMSMAJEHGW-NWKVCXNDSA-N
• XLogP: 2.39
• TPSA: 169.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
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 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]cyclopropane-1-carboxylate?

The IUPAC name of propan-2-yl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]cyclopropane-1-carboxylate (CID 167268803) is propan-2-yl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for propan-2-yl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for propan-2-yl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]cyclopropane-1-carboxylate is CC(C)OC(=O)[C@H](C)O[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC1(C(=O)OC(C)C)CC1.

What is the InChIKey of propan-2-yl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]cyclopropane-1-carboxylate?

The InChIKey is GSJZQMSMAJEHGW-NWKVCXNDSA-N. The full InChI is InChI=1S/C22H35N6O7P/c1-13(2)33-20(29)16(6)35-36(31,27-22(7-8-22)21(30)34-14(3)4)12-32-15(5)9-28-11-26-17-18(23)24-10-25-19(17)28/h10-11,13-16H,7-9,12H2,1-6H3,(H,27,31)(H2,23,24,25)/t15-,16+,36+/m1/s1.

What are the key properties of propan-2-yl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]cyclopropane-1-carboxylate?

propan-2-yl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]cyclopropane-1-carboxylate has a molecular weight of 526.53 g/mol, XLogP of 2.39, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 167268803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).