(4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid

C15H22N7O9P — CID 138403140

About (4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid (PubChem CID 138403140) has the molecular formula C15H22N7O9P and a molecular weight of 475.36 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid
• PubChem CID: 138403140
• Molecular Formula: C15H22N7O9P
• Molecular Weight: 475.36 g/mol
• Exact Mass: 475.12
• IUPAC Name: (4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@H]1O
• InChI: InChI=1S/C15H22N7O9P/c16-6(1-2-8(23)24)14(26)21-9-7(3-30-32(27,28)29)31-15(11(9)25)22-5-20-10-12(17)18-4-19-13(10)22/h4-7,9,11,15,25H,1-3,16H2,(H,21,26)(H,23,24)(H2,17,18,19)(H2,27,28,29)/t6-,7+,9+,11+,15+/m0/s1
• InChIKey: SDRBGGWQNQDMBH-HQMNMZSFSA-N
• XLogP: -2.55
• TPSA: 258.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	475.36
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	7
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 (4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid (CID 138403140) is (4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@H]1O.

What is the InChIKey of (4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid?

The InChIKey is SDRBGGWQNQDMBH-HQMNMZSFSA-N. The full InChI is InChI=1S/C15H22N7O9P/c16-6(1-2-8(23)24)14(26)21-9-7(3-30-32(27,28)29)31-15(11(9)25)22-5-20-10-12(17)18-4-19-13(10)22/h4-7,9,11,15,25H,1-3,16H2,(H,21,26)(H,23,24)(H2,17,18,19)(H2,27,28,29)/t6-,7+,9+,11+,15+/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid has a molecular weight of 475.36 g/mol, XLogP of -2.55, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 138403140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).