propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

C23H40N7O6P — CID 126568996

About propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 126568996) has the molecular formula C23H40N7O6P and a molecular weight of 541.59 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 126568996
• Molecular Formula: C23H40N7O6P
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.28
• IUPAC Name: propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CC(C)COC(=O)[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC[C@H](C)C(=O)OC(C)C
• InChI: InChI=1S/C23H40N7O6P/c1-14(2)10-34-23(32)18(7)29-37(33,28-8-16(5)22(31)36-15(3)4)13-35-17(6)9-30-12-27-19-20(24)25-11-26-21(19)30/h11-12,14-18H,8-10,13H2,1-7H3,(H2,24,25,26)(H2,28,29,33)/t16-,17+,18-,37+/m0/s1
• InChIKey: RCSMEWCYFDJYFF-XZQMECHKSA-N
• XLogP: 2.32
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (CID 126568996) is propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is CC(C)COC(=O)[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC[C@H](C)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is RCSMEWCYFDJYFF-XZQMECHKSA-N. The full InChI is InChI=1S/C23H40N7O6P/c1-14(2)10-34-23(32)18(7)29-37(33,28-8-16(5)22(31)36-15(3)4)13-35-17(6)9-30-12-27-19-20(24)25-11-26-21(19)30/h11-12,14-18H,8-10,13H2,1-7H3,(H2,24,25,26)(H2,28,29,33)/t16-,17+,18-,37+/m0/s1.

What are the key properties of propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 541.59 g/mol, XLogP of 2.32, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 126568996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).