carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate

C26H32N7O10P — CID 159623342

About carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate

carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate (PubChem CID 159623342) has the molecular formula C26H32N7O10P and a molecular weight of 633.56 g/mol. Its IUPAC name is carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 159623342
• Molecular Formula: C26H32N7O10P
• Molecular Weight: 633.56 g/mol
• Exact Mass: 633.19
• IUPAC Name: carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate
• SMILES: CCc1ccccc1OP(=O)(N[C@@H](C)C(=O)OC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(C#N)[C@@H]1O.O=C=O
• InChI: InChI=1S/C25H32N7O8P.CO2/c1-6-15-9-7-8-10-16(15)40-41(35,31-14(2)22(34)37-5)38-11-17-19(33)25(3,12-26)23(39-17)32-13-28-18-20(32)29-24(27)30-21(18)36-4;2-1-3/h7-10,13-14,17,19,23,33H,6,11H2,1-5H3,(H,31,35)(H2,27,29,30);/t14-,17+,19+,23+,25+,41?;/m0./s1
• InChIKey: MOEDPORJUGDNCR-WGPJKICJSA-N
• XLogP: 1.54
• TPSA: 240.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.56
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate (CID 159623342) is carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate is CCc1ccccc1OP(=O)(N[C@@H](C)C(=O)OC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(C#N)[C@@H]1O.O=C=O.

What is the InChIKey of carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate?

The InChIKey is MOEDPORJUGDNCR-WGPJKICJSA-N. The full InChI is InChI=1S/C25H32N7O8P.CO2/c1-6-15-9-7-8-10-16(15)40-41(35,31-14(2)22(34)37-5)38-11-17-19(33)25(3,12-26)23(39-17)32-13-28-18-20(32)29-24(27)30-21(18)36-4;2-1-3/h7-10,13-14,17,19,23,33H,6,11H2,1-5H3,(H,31,35)(H2,27,29,30);/t14-,17+,19+,23+,25+,41?;/m0./s1.

What are the key properties of carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate?

carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 633.56 g/mol, XLogP of 1.54, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 159623342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).