methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate

C25H30N7O9P — CID 130280559

About methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate

methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate (PubChem CID 130280559) has the molecular formula C25H30N7O9P and a molecular weight of 603.53 g/mol. Its IUPAC name is methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate.

Molecular Properties

• Compound Name: methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate
• PubChem CID: 130280559
• Molecular Formula: C25H30N7O9P
• Molecular Weight: 603.53 g/mol
• Exact Mass: 603.18
• IUPAC Name: methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate
• SMILES: COC(=O)c1ccccc1OP(=O)(N[C@@H](C)C(=O)OC)OCC1C[C@@](C)(C#N)C(n2cnc3c(OC)nc(N)nc32)O1
• InChI: InChI=1S/C25H30N7O9P/c1-14(21(33)37-4)31-42(35,41-17-9-7-6-8-16(17)22(34)38-5)39-11-15-10-25(2,12-26)23(40-15)32-13-28-18-19(32)29-24(27)30-20(18)36-3/h6-9,13-15,23H,10-11H2,1-5H3,(H,31,35)(H2,27,29,30)/t14-,15?,23?,25-,42?/m0/s1
• InChIKey: QFZMMSANIJMPRG-ADZQLMMQSA-N
• XLogP: 2.38
• TPSA: 212.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.53
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate?

The IUPAC name of methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate (CID 130280559) is methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate.

What is the SMILES notation for methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate?

The canonical SMILES for methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate is COC(=O)c1ccccc1OP(=O)(N[C@@H](C)C(=O)OC)OCC1C[C@@](C)(C#N)C(n2cnc3c(OC)nc(N)nc32)O1.

What is the InChIKey of methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate?

The InChIKey is QFZMMSANIJMPRG-ADZQLMMQSA-N. The full InChI is InChI=1S/C25H30N7O9P/c1-14(21(33)37-4)31-42(35,41-17-9-7-6-8-16(17)22(34)38-5)39-11-15-10-25(2,12-26)23(40-15)32-13-28-18-19(32)29-24(27)30-20(18)36-3/h6-9,13-15,23H,10-11H2,1-5H3,(H,31,35)(H2,27,29,30)/t14-,15?,23?,25-,42?/m0/s1.

What are the key properties of methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate?

methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate has a molecular weight of 603.53 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate is sourced from PubChem (CID 130280559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).