[(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C11H18N3O14P3 — CID 89084621

About [(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

[(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 89084621) has the molecular formula C11H18N3O14P3 and a molecular weight of 509.19 g/mol. Its IUPAC name is [(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

• Compound Name: [(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
• PubChem CID: 89084621
• Molecular Formula: C11H18N3O14P3
• Molecular Weight: 509.19 g/mol
• Exact Mass: 509.00
• IUPAC Name: [(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
• SMILES: O=c1nc2c(cn1[C@H]1CC(O)[C@@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)CCON2
• InChI: InChI=1S/C11H18N3O14P3/c15-7-3-8(14-4-6-1-2-25-13-9(6)12-11(14)16)26-10(7)24-5-29(17,18)27-31(22,23)28-30(19,20)21/h4,7-8,10,15H,1-3,5H2,(H,17,18)(H,22,23)(H,12,13,16)(H2,19,20,21)/t7?,8-,10+/m1/s1
• InChIKey: LCLVQZHAVNURNM-VWHDNNRLSA-N
• XLogP: -0.87
• TPSA: 245.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	509.19
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The IUPAC name of [(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 89084621) is [(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

What is the SMILES notation for [(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The canonical SMILES for [(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is O=c1nc2c(cn1[C@H]1CC(O)[C@@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)CCON2.

What is the InChIKey of [(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

The InChIKey is LCLVQZHAVNURNM-VWHDNNRLSA-N. The full InChI is InChI=1S/C11H18N3O14P3/c15-7-3-8(14-4-6-1-2-25-13-9(6)12-11(14)16)26-10(7)24-5-29(17,18)27-31(22,23)28-30(19,20)21/h4,7-8,10,15H,1-3,5H2,(H,17,18)(H,22,23)(H,12,13,16)(H2,19,20,21)/t7?,8-,10+/m1/s1.

What are the key properties of [(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?

[(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 509.19 g/mol, XLogP of -0.87, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 89084621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).