methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C27H30N7O8P — CID 70914000

About methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 70914000) has the molecular formula C27H30N7O8P and a molecular weight of 611.55 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 70914000
• Molecular Formula: C27H30N7O8P
• Molecular Weight: 611.55 g/mol
• Exact Mass: 611.19
• IUPAC Name: methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(C#N)[C@@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C27H30N7O8P/c1-15(24(36)39-4)33-43(37,42-18-11-7-9-16-8-5-6-10-17(16)18)40-12-19-21(35)27(2,13-28)25(41-19)34-14-30-20-22(34)31-26(29)32-23(20)38-3/h5-11,14-15,19,21,25,35H,12H2,1-4H3,(H,33,37)(H2,29,31,32)/t15-,19+,21+,25+,27+,43?/m0/s1
• InChIKey: MKCVPAZQMBYWKM-MFPPFLPASA-N
• XLogP: 2.71
• TPSA: 205.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.55
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 70914000) is methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(C#N)[C@@H]1O)Oc1cccc2ccccc12.

What is the InChIKey of methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is MKCVPAZQMBYWKM-MFPPFLPASA-N. The full InChI is InChI=1S/C27H30N7O8P/c1-15(24(36)39-4)33-43(37,42-18-11-7-9-16-8-5-6-10-17(16)18)40-12-19-21(35)27(2,13-28)25(41-19)34-14-30-20-22(34)31-26(29)32-23(20)38-3/h5-11,14-15,19,21,25,35H,12H2,1-4H3,(H,33,37)(H2,29,31,32)/t15-,19+,21+,25+,27+,43?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 611.55 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 70914000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).