[[(2R,3S,4R,5R)-5-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H21N2O15P3 — CID 11995643

About [[(2R,3S,4R,5R)-5-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 11995643) has the molecular formula C12H21N2O15P3 and a molecular weight of 526.22 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 11995643
• Molecular Formula: C12H21N2O15P3
• Molecular Weight: 526.22 g/mol
• Exact Mass: 526.02
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C12H21N2O15P3/c1-2-3-6-4-8(15)14(12(18)13-6)11-10(17)9(16)7(27-11)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h4,7,9-11,16-17H,2-3,5H2,1H3,(H,13,18)(H,22,23)(H,24,25)(H2,19,20,21)/t7-,9-,10-,11-/m1/s1
• InChIKey: NHAYKDHIHBRAHL-QCNRFFRDSA-N
• XLogP: -1.55
• TPSA: 264.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.22
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	7
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 [[(2R,3S,4R,5R)-5-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 11995643) is [[(2R,3S,4R,5R)-5-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is NHAYKDHIHBRAHL-QCNRFFRDSA-N. The full InChI is InChI=1S/C12H21N2O15P3/c1-2-3-6-4-8(15)14(12(18)13-6)11-10(17)9(16)7(27-11)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h4,7,9-11,16-17H,2-3,5H2,1H3,(H,13,18)(H,22,23)(H,24,25)(H2,19,20,21)/t7-,9-,10-,11-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 526.22 g/mol, XLogP of -1.55, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 11995643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).