[(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid

C12H18N5O8P — CID 118472759

About [(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid

[(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid (PubChem CID 118472759) has the molecular formula C12H18N5O8P and a molecular weight of 391.28 g/mol. Its IUPAC name is [(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
• PubChem CID: 118472759
• Molecular Formula: C12H18N5O8P
• Molecular Weight: 391.28 g/mol
• Exact Mass: 391.09
• IUPAC Name: [(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[C@H](CO)P(=O)(O)O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C12H18N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)2-24-6(1-18)26(21,22)23/h3-6,8-9,12,18-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/t5-,6+,8+,9-,12-/m1/s1
• InChIKey: LVEXHRCXENPGTK-MLVWDSLESA-N
• XLogP: -2.46
• TPSA: 206.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	391.28
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	6
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 [(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?

The IUPAC name of [(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid (CID 118472759) is [(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid.

What is the SMILES notation for [(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?

The canonical SMILES for [(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[C@H](CO)P(=O)(O)O)[C@H](O)[C@H]1O.

What is the InChIKey of [(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?

The InChIKey is LVEXHRCXENPGTK-MLVWDSLESA-N. The full InChI is InChI=1S/C12H18N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)2-24-6(1-18)26(21,22)23/h3-6,8-9,12,18-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/t5-,6+,8+,9-,12-/m1/s1.

What are the key properties of [(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?

[(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid has a molecular weight of 391.28 g/mol, XLogP of -2.46, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid is sourced from PubChem (CID 118472759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).