methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C24H26ClN6O7P — CID 11848761

About methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 11848761) has the molecular formula C24H26ClN6O7P and a molecular weight of 576.93 g/mol. Its IUPAC name is methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 11848761
• Molecular Formula: C24H26ClN6O7P
• Molecular Weight: 576.93 g/mol
• Exact Mass: 576.13
• IUPAC Name: methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C24H26ClN6O7P/c1-13(23(33)35-2)30-39(34,38-17-9-5-7-14-6-3-4-8-15(14)17)36-11-18-16(32)10-19(37-18)31-12-27-20-21(26)28-24(25)29-22(20)31/h3-9,12-13,16,18-19,32H,10-11H2,1-2H3,(H,30,34)(H2,26,28,29)/t13-,16+,18-,19-,39?/m1/s1
• InChIKey: WVZIJXRDCAMFIB-BDLMIGFESA-N
• XLogP: 3.22
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.93
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
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 methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 11848761) is methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

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

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

What is the InChIKey of methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is WVZIJXRDCAMFIB-BDLMIGFESA-N. The full InChI is InChI=1S/C24H26ClN6O7P/c1-13(23(33)35-2)30-39(34,38-17-9-5-7-14-6-3-4-8-15(14)17)36-11-18-16(32)10-19(37-18)31-12-27-20-21(26)28-24(25)29-22(20)31/h3-9,12-13,16,18-19,32H,10-11H2,1-2H3,(H,30,34)(H2,26,28,29)/t13-,16+,18-,19-,39?/m1/s1.

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

methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 576.93 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 11848761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).