[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate

C12H21N2O15P3 — CID 167189633

About [[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate

[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate (PubChem CID 167189633) has the molecular formula C12H21N2O15P3 and a molecular weight of 526.22 g/mol. Its IUPAC name is [[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate.

Molecular Properties

• Compound Name: [[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
• PubChem CID: 167189633
• Molecular Formula: C12H21N2O15P3
• Molecular Weight: 526.22 g/mol
• Exact Mass: 526.02
• IUPAC Name: [[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
• SMILES: COP(=O)(O)OP(=O)(OC)OP(=O)(OC)OCC1OC(c2c[nH]c(=O)[nH]c2=O)C(O)C1O
• InChI: InChI=1S/C12H21N2O15P3/c1-23-30(19,20)28-32(22,25-3)29-31(21,24-2)26-5-7-8(15)9(16)10(27-7)6-4-13-12(18)14-11(6)17/h4,7-10,15-16H,5H2,1-3H3,(H,19,20)(H2,13,14,17,18)
• InChIKey: SXEYLVCLYTVPBI-UHFFFAOYSA-N
• XLogP: -0.47
• TPSA: 242.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.22
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?

The IUPAC name of [[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate (CID 167189633) is [[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate.

What is the SMILES notation for [[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?

The canonical SMILES for [[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate is COP(=O)(O)OP(=O)(OC)OP(=O)(OC)OCC1OC(c2c[nH]c(=O)[nH]c2=O)C(O)C1O.

What is the InChIKey of [[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?

The InChIKey is SXEYLVCLYTVPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O15P3/c1-23-30(19,20)28-32(22,25-3)29-31(21,24-2)26-5-7-8(15)9(16)10(27-7)6-4-13-12(18)14-11(6)17/h4,7-10,15-16H,5H2,1-3H3,(H,19,20)(H2,13,14,17,18).

What are the key properties of [[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?

[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate has a molecular weight of 526.22 g/mol, XLogP of -0.47, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate is sourced from PubChem (CID 167189633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).