4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethene;(4-nitrophenyl)-phenylmethanone

C24H26N4O8 — CID 174463113

About 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethene;(4-nitrophenyl)-phenylmethanone

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethene;(4-nitrophenyl)-phenylmethanone (PubChem CID 174463113) has the molecular formula C24H26N4O8 and a molecular weight of 498.49 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethene;(4-nitrophenyl)-phenylmethanone.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethene;(4-nitrophenyl)-phenylmethanone
• PubChem CID: 174463113
• Molecular Formula: C24H26N4O8
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.18
• IUPAC Name: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethene;(4-nitrophenyl)-phenylmethanone
• SMILES: C=C.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C13H9NO3.C9H13N3O5.C2H4/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;1-2/h1-9H;1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1-2H2/t;4-,6-,7-,8-;/m.1./s1
• InChIKey: PWOFZGHIWKYEGI-IOKZUZSRSA-N
• XLogP: 1.07
• TPSA: 191.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethene;(4-nitrophenyl)-phenylmethanone?

The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethene;(4-nitrophenyl)-phenylmethanone (CID 174463113) is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethene;(4-nitrophenyl)-phenylmethanone.

What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethene;(4-nitrophenyl)-phenylmethanone?

The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethene;(4-nitrophenyl)-phenylmethanone is C=C.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethene;(4-nitrophenyl)-phenylmethanone?

The InChIKey is PWOFZGHIWKYEGI-IOKZUZSRSA-N. The full InChI is InChI=1S/C13H9NO3.C9H13N3O5.C2H4/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;1-2/h1-9H;1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1-2H2/t;4-,6-,7-,8-;/m.1./s1.

What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethene;(4-nitrophenyl)-phenylmethanone?

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethene;(4-nitrophenyl)-phenylmethanone has a molecular weight of 498.49 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethene;(4-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 174463113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).