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

C20H34N7O8P — CID 66978734

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

2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(pentylamino)phosphoryl]amino]propanoic acid (PubChem CID 66978734) has the molecular formula C20H34N7O8P and a molecular weight of 531.51 g/mol. Its IUPAC name is 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(pentylamino)phosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(pentylamino)phosphoryl]amino]propanoic acid
• PubChem CID: 66978734
• Molecular Formula: C20H34N7O8P
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.22
• IUPAC Name: 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(pentylamino)phosphoryl]amino]propanoic acid
• SMILES: CCCCCNP(=O)(NC(C)C(=O)O)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C20H34N7O8P/c1-5-6-7-8-23-36(32,26-11(2)17(29)30)34-9-12-14(28)20(3,31)18(35-12)27-10-22-13-15(27)24-19(21)25-16(13)33-4/h10-12,14,18,28,31H,5-9H2,1-4H3,(H,29,30)(H2,21,24,25)(H2,23,26,32)/t11?,12-,14-,18-,20-,36?/m1/s1
• InChIKey: FJZASZYBERGXGZ-BHKQKQBLSA-N
• XLogP: 0.39
• TPSA: 216.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(pentylamino)phosphoryl]amino]propanoic acid?

The IUPAC name of 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(pentylamino)phosphoryl]amino]propanoic acid (CID 66978734) is 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(pentylamino)phosphoryl]amino]propanoic acid.

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

The canonical SMILES for 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(pentylamino)phosphoryl]amino]propanoic acid is CCCCCNP(=O)(NC(C)C(=O)O)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O.

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

The InChIKey is FJZASZYBERGXGZ-BHKQKQBLSA-N. The full InChI is InChI=1S/C20H34N7O8P/c1-5-6-7-8-23-36(32,26-11(2)17(29)30)34-9-12-14(28)20(3,31)18(35-12)27-10-22-13-15(27)24-19(21)25-16(13)33-4/h10-12,14,18,28,31H,5-9H2,1-4H3,(H,29,30)(H2,21,24,25)(H2,23,26,32)/t11?,12-,14-,18-,20-,36?/m1/s1.

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

2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(pentylamino)phosphoryl]amino]propanoic acid has a molecular weight of 531.51 g/mol, XLogP of 0.39, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(pentylamino)phosphoryl]amino]propanoic acid is sourced from PubChem (CID 66978734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).