3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid

C13H15N5O8 — CID 135513774

About 3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 135513774) has the molecular formula C13H15N5O8 and a molecular weight of 369.29 g/mol. Its IUPAC name is 3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 135513774
• Molecular Formula: C13H15N5O8
• Molecular Weight: 369.29 g/mol
• Exact Mass: 369.09
• IUPAC Name: 3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C13H15N5O8/c14-13-16-10-7(11(24)17-13)15-3-18(10)12-9(23)8(22)4(26-12)2-25-6(21)1-5(19)20/h3-4,8-9,12,22-23H,1-2H2,(H,19,20)(H3,14,16,17,24)/t4-,8-,9-,12-/m1/s1
• InChIKey: DLVPCDPLJVTXDE-VXPJVLCTSA-N
• XLogP: -2.66
• TPSA: 202.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.29
LogP ≤ 5	-2.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid (CID 135513774) is 3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid is Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of 3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is DLVPCDPLJVTXDE-VXPJVLCTSA-N. The full InChI is InChI=1S/C13H15N5O8/c14-13-16-10-7(11(24)17-13)15-3-18(10)12-9(23)8(22)4(26-12)2-25-6(21)1-5(19)20/h3-4,8-9,12,22-23H,1-2H2,(H,19,20)(H3,14,16,17,24)/t4-,8-,9-,12-/m1/s1.

What are the key properties of 3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 369.29 g/mol, XLogP of -2.66, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 135513774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).