2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid

C21H27N6O7P — CID 134330262

About 2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid

2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 134330262) has the molecular formula C21H27N6O7P and a molecular weight of 506.46 g/mol. Its IUPAC name is 2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• PubChem CID: 134330262
• Molecular Formula: C21H27N6O7P
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.17
• IUPAC Name: 2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• SMILES: CC(N[P@](=O)(OC[C@H]1C(C)[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H27N6O7P/c1-11-14(8-33-35(32,26-12(2)21(30)31)34-13-6-4-3-5-7-13)17(28)18(29)16(11)27-10-25-15-19(22)23-9-24-20(15)27/h3-7,9-12,14,16-18,28-29H,8H2,1-2H3,(H,26,32)(H,30,31)(H2,22,23,24)/t11?,12?,14-,16+,17+,18-,35-/m0/s1
• InChIKey: NVOYOLQJZWBCGA-ZIBHSKSLSA-N
• XLogP: 1.20
• TPSA: 194.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The IUPAC name of 2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid (CID 134330262) is 2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for 2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The canonical SMILES for 2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid is CC(N[P@](=O)(OC[C@H]1C(C)[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The InChIKey is NVOYOLQJZWBCGA-ZIBHSKSLSA-N. The full InChI is InChI=1S/C21H27N6O7P/c1-11-14(8-33-35(32,26-12(2)21(30)31)34-13-6-4-3-5-7-13)17(28)18(29)16(11)27-10-25-15-19(22)23-9-24-20(15)27/h3-7,9-12,14,16-18,28-29H,8H2,1-2H3,(H,26,32)(H,30,31)(H2,22,23,24)/t11?,12?,14-,16+,17+,18-,35-/m0/s1.

What are the key properties of 2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 506.46 g/mol, XLogP of 1.20, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 134330262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).