2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-8-yloxyphosphoryl]amino]-3-methylbutanoic acid

C26H32N7O9P — CID 66780002

About 2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-8-yloxyphosphoryl]amino]-3-methylbutanoic acid

2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-8-yloxyphosphoryl]amino]-3-methylbutanoic acid (PubChem CID 66780002) has the molecular formula C26H32N7O9P and a molecular weight of 617.56 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-8-yloxyphosphoryl]amino]-3-methylbutanoic 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-8-yloxyphosphoryl]amino]-3-methylbutanoic acid
• PubChem CID: 66780002
• Molecular Formula: C26H32N7O9P
• Molecular Weight: 617.56 g/mol
• Exact Mass: 617.20
• IUPAC Name: 2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-8-yloxyphosphoryl]amino]-3-methylbutanoic acid
• SMILES: COc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(NC(C(=O)O)C(C)C)Oc2cccc3cccnc23)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C26H32N7O9P/c1-13(2)17(23(35)36)32-43(38,42-15-9-5-7-14-8-6-10-28-18(14)15)40-11-16-20(34)26(3,37)24(41-16)33-12-29-19-21(33)30-25(27)31-22(19)39-4/h5-10,12-13,16-17,20,24,34,37H,11H2,1-4H3,(H,32,38)(H,35,36)(H2,27,30,31)/t16-,17?,20-,24?,26-,43?/m1/s1
• InChIKey: LBXUOHKAWUCVEK-RIDVPXQPSA-N
• XLogP: 1.88
• TPSA: 226.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.56
LogP ≤ 5	1.88
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-8-yloxyphosphoryl]amino]-3-methylbutanoic 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-8-yloxyphosphoryl]amino]-3-methylbutanoic acid (CID 66780002) is 2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-8-yloxyphosphoryl]amino]-3-methylbutanoic 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-8-yloxyphosphoryl]amino]-3-methylbutanoic 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-8-yloxyphosphoryl]amino]-3-methylbutanoic acid is COc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(NC(C(=O)O)C(C)C)Oc2cccc3cccnc23)[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-8-yloxyphosphoryl]amino]-3-methylbutanoic acid?

The InChIKey is LBXUOHKAWUCVEK-RIDVPXQPSA-N. The full InChI is InChI=1S/C26H32N7O9P/c1-13(2)17(23(35)36)32-43(38,42-15-9-5-7-14-8-6-10-28-18(14)15)40-11-16-20(34)26(3,37)24(41-16)33-12-29-19-21(33)30-25(27)31-22(19)39-4/h5-10,12-13,16-17,20,24,34,37H,11H2,1-4H3,(H,32,38)(H,35,36)(H2,27,30,31)/t16-,17?,20-,24?,26-,43?/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-8-yloxyphosphoryl]amino]-3-methylbutanoic acid?

2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-8-yloxyphosphoryl]amino]-3-methylbutanoic acid has a molecular weight of 617.56 g/mol, XLogP of 1.88, 11 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-8-yloxyphosphoryl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 66780002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).