(3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid

C14H20N7O8P — CID 67201905

About (3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid (PubChem CID 67201905) has the molecular formula C14H20N7O8P and a molecular weight of 445.33 g/mol. Its IUPAC name is (3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid
• PubChem CID: 67201905
• Molecular Formula: C14H20N7O8P
• Molecular Weight: 445.33 g/mol
• Exact Mass: 445.11
• IUPAC Name: (3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid
• SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)NC(=O)[C@@H](N)CC(=O)O)O1
• InChI: InChI=1S/C14H20N7O8P/c15-6(1-10(23)24)14(25)20-30(26,27)28-3-8-7(22)2-9(29-8)21-5-19-11-12(16)17-4-18-13(11)21/h4-9,22H,1-3,15H2,(H,23,24)(H2,16,17,18)(H2,20,25,26,27)/t6-,7-,8+,9+/m0/s1
• InChIKey: IBLPDKKDDXYKSO-RBXMUDONSA-N
• XLogP: -1.91
• TPSA: 238.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	445.33
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	6
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 (3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid (CID 67201905) is (3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid is Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)NC(=O)[C@@H](N)CC(=O)O)O1.

What is the InChIKey of (3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid?

The InChIKey is IBLPDKKDDXYKSO-RBXMUDONSA-N. The full InChI is InChI=1S/C14H20N7O8P/c15-6(1-10(23)24)14(25)20-30(26,27)28-3-8-7(22)2-9(29-8)21-5-19-11-12(16)17-4-18-13(11)21/h4-9,22H,1-3,15H2,(H,23,24)(H2,16,17,18)(H2,20,25,26,27)/t6-,7-,8+,9+/m0/s1.

What are the key properties of (3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid has a molecular weight of 445.33 g/mol, XLogP of -1.91, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67201905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).