bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid

C18H30N7O10P — CID 67722421

About bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid

bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid (PubChem CID 67722421) has the molecular formula C18H30N7O10P and a molecular weight of 535.45 g/mol. Its IUPAC name is bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid.

Molecular Properties

• Compound Name: bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid
• PubChem CID: 67722421
• Molecular Formula: C18H30N7O10P
• Molecular Weight: 535.45 g/mol
• Exact Mass: 535.18
• IUPAC Name: bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid
• SMILES: NP(O)O.Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
• InChI: InChI=1S/2C9H13N3O4.H4NO2P/c2*10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;1-4(2)3/h2*1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);2-3H,1H2/t2*5-,6+,8+;/m00./s1
• InChIKey: IHPSAXDDBQXHLM-FKNOKWFTSA-N
• XLogP: -3.91
• TPSA: 287.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid?

The IUPAC name of bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid (CID 67722421) is bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid.

What is the SMILES notation for bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid?

The canonical SMILES for bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid is NP(O)O.Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.

What is the InChIKey of bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid?

The InChIKey is IHPSAXDDBQXHLM-FKNOKWFTSA-N. The full InChI is InChI=1S/2C9H13N3O4.H4NO2P/c2*10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;1-4(2)3/h2*1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);2-3H,1H2/t2*5-,6+,8+;/m00./s1.

What are the key properties of bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid?

bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid has a molecular weight of 535.45 g/mol, XLogP of -3.91, 4 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid is sourced from PubChem (CID 67722421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).