4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol

C12H27N3O8P2 — CID 173213235

About 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol (PubChem CID 173213235) has the molecular formula C12H27N3O8P2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol
• PubChem CID: 173213235
• Molecular Formula: C12H27N3O8P2
• Molecular Weight: 403.31 g/mol
• Exact Mass: 403.13
• IUPAC Name: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol
• SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.OCC(O)CO.P.P
• InChI: InChI=1S/C9H13N3O5.C3H8O3.2H3P/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;4-1-3(6)2-5;;/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);3-6H,1-2H2;2*1H3/t4-,6-,7-,8-;;;/m1.../s1
• InChIKey: YOERUSVNPJHHBT-LLWADOMFSA-N
• XLogP: -4.11
• TPSA: 191.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	403.31
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	7
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 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol?

The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol (CID 173213235) is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol.

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

The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol is Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.OCC(O)CO.P.P.

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

The InChIKey is YOERUSVNPJHHBT-LLWADOMFSA-N. The full InChI is InChI=1S/C9H13N3O5.C3H8O3.2H3P/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;4-1-3(6)2-5;;/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);3-6H,1-2H2;2*1H3/t4-,6-,7-,8-;;;/m1.../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;phosphane;propane-1,2,3-triol?

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol has a molecular weight of 403.31 g/mol, XLogP of -4.11, 4 rotatable bonds, 7 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;phosphane;propane-1,2,3-triol is sourced from PubChem (CID 173213235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).