[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal

C14H24N3O13P — CID 174735827

About [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal

[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal (PubChem CID 174735827) has the molecular formula C14H24N3O13P and a molecular weight of 473.33 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal
• PubChem CID: 174735827
• Molecular Formula: C14H24N3O13P
• Molecular Weight: 473.33 g/mol
• Exact Mass: 473.10
• IUPAC Name: [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal
• SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@](O)(P(=O)(O)O)[C@H]2O)c(=O)n1.O=CC(O)C(O)C(O)CO
• InChI: InChI=1S/C9H14N3O8P.C5H10O5/c10-5-1-2-12(8(15)11-5)7-6(14)9(16,21(17,18)19)4(3-13)20-7;6-1-3(8)5(10)4(9)2-7/h1-2,4,6-7,13-14,16H,3H2,(H2,10,11,15)(H2,17,18,19);1,3-5,7-10H,2H2/t4-,6+,7-,9+;/m1./s1
• InChIKey: OEGAATRWTBMHLB-LKGIUKQVSA-N
• XLogP: -5.80
• TPSA: 286.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	473.33
LogP ≤ 5	-5.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal?

The IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal (CID 174735827) is [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal.

What is the SMILES notation for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal?

The canonical SMILES for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal is Nc1ccn([C@@H]2O[C@H](CO)[C@](O)(P(=O)(O)O)[C@H]2O)c(=O)n1.O=CC(O)C(O)C(O)CO.

What is the InChIKey of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal?

The InChIKey is OEGAATRWTBMHLB-LKGIUKQVSA-N. The full InChI is InChI=1S/C9H14N3O8P.C5H10O5/c10-5-1-2-12(8(15)11-5)7-6(14)9(16,21(17,18)19)4(3-13)20-7;6-1-3(8)5(10)4(9)2-7/h1-2,4,6-7,13-14,16H,3H2,(H2,10,11,15)(H2,17,18,19);1,3-5,7-10H,2H2/t4-,6+,7-,9+;/m1./s1.

What are the key properties of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal?

[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal has a molecular weight of 473.33 g/mol, XLogP of -5.80, 7 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 174735827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).