2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoic acid

C24H28N7O9P — CID 66778442

About 2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoic acid

2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoic acid (PubChem CID 66778442) has the molecular formula C24H28N7O9P and a molecular weight of 589.50 g/mol. Its IUPAC name is 2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoic acid
• PubChem CID: 66778442
• Molecular Formula: C24H28N7O9P
• Molecular Weight: 589.50 g/mol
• Exact Mass: 589.17
• IUPAC Name: 2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoic acid
• SMILES: COc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(NC(C)C(=O)O)Oc2ccc3ncccc3c2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C24H28N7O9P/c1-12(21(33)34)30-41(36,40-14-6-7-15-13(9-14)5-4-8-26-15)38-10-16-18(32)24(2,35)22(39-16)31-11-27-17-19(31)28-23(25)29-20(17)37-3/h4-9,11-12,16,18,22,32,35H,10H2,1-3H3,(H,30,36)(H,33,34)(H2,25,28,29)/t12?,16-,18-,22?,24-,41?/m1/s1
• InChIKey: WACYAFKADSJDKL-PNAVYQLFSA-N
• XLogP: 1.24
• TPSA: 226.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.50
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	5
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 2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoic acid?

The IUPAC name of 2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoic acid (CID 66778442) is 2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for 2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoic acid?

The canonical SMILES for 2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoic acid is COc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(NC(C)C(=O)O)Oc2ccc3ncccc3c2)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of 2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoic acid?

The InChIKey is WACYAFKADSJDKL-PNAVYQLFSA-N. The full InChI is InChI=1S/C24H28N7O9P/c1-12(21(33)34)30-41(36,40-14-6-7-15-13(9-14)5-4-8-26-15)38-10-16-18(32)24(2,35)22(39-16)31-11-27-17-19(31)28-23(25)29-20(17)37-3/h4-9,11-12,16,18,22,32,35H,10H2,1-3H3,(H,30,36)(H,33,34)(H2,25,28,29)/t12?,16-,18-,22?,24-,41?/m1/s1.

What are the key properties of 2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoic acid?

2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoic acid has a molecular weight of 589.50 g/mol, XLogP of 1.24, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 66778442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).