4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4S)-2-hydroxy-4-pyridin-4-yl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

C17H22N4O8P+ — CID 91317872

About 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4S)-2-hydroxy-4-pyridin-4-yl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4S)-2-hydroxy-4-pyridin-4-yl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 91317872) has the molecular formula C17H22N4O8P+ and a molecular weight of 441.36 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4S)-2-hydroxy-4-pyridin-4-yl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4S)-2-hydroxy-4-pyridin-4-yl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 91317872
• Molecular Formula: C17H22N4O8P+
• Molecular Weight: 441.36 g/mol
• Exact Mass: 441.12
• IUPAC Name: 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4S)-2-hydroxy-4-pyridin-4-yl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
• SMILES: Nc1ccn([C@@H]2O[C@H](CO[P+]3(O)OCC[C@@H](c4ccncc4)O3)[C@@H](O)[C@@H]2O)c(=O)n1
• InChI: InChI=1S/C17H21N4O8P/c18-13-3-7-21(17(24)20-13)16-15(23)14(22)12(28-16)9-27-30(25)26-8-4-11(29-30)10-1-5-19-6-2-10/h1-3,5-7,11-12,14-16,22-23,25H,4,8-9H2,(H-,18,20,24)/p+1/t11-,12+,14+,15-,16+,30?/m0/s1
• InChIKey: USMQLZLDQJELON-WUTQSZGESA-O
• XLogP: -0.30
• TPSA: 171.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.36
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	4
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 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4S)-2-hydroxy-4-pyridin-4-yl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4S)-2-hydroxy-4-pyridin-4-yl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 91317872) is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4S)-2-hydroxy-4-pyridin-4-yl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4S)-2-hydroxy-4-pyridin-4-yl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4S)-2-hydroxy-4-pyridin-4-yl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](CO[P+]3(O)OCC[C@@H](c4ccncc4)O3)[C@@H](O)[C@@H]2O)c(=O)n1.

What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4S)-2-hydroxy-4-pyridin-4-yl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The InChIKey is USMQLZLDQJELON-WUTQSZGESA-O. The full InChI is InChI=1S/C17H21N4O8P/c18-13-3-7-21(17(24)20-13)16-15(23)14(22)12(28-16)9-27-30(25)26-8-4-11(29-30)10-1-5-19-6-2-10/h1-3,5-7,11-12,14-16,22-23,25H,4,8-9H2,(H-,18,20,24)/p+1/t11-,12+,14+,15-,16+,30?/m0/s1.

What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4S)-2-hydroxy-4-pyridin-4-yl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4S)-2-hydroxy-4-pyridin-4-yl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 441.36 g/mol, XLogP of -0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4S)-2-hydroxy-4-pyridin-4-yl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 91317872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).