[[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H20N3O14P3 — CID 87786245

About [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 87786245) has the molecular formula C12H20N3O14P3 and a molecular weight of 523.22 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 87786245
• Molecular Formula: C12H20N3O14P3
• Molecular Weight: 523.22 g/mol
• Exact Mass: 523.02
• IUPAC Name: [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=CC[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1N
• InChI: InChI=1S/C12H20N3O14P3/c1-2-4-12(15-5-3-8(16)14-11(15)18)10(13)9(17)7(27-12)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5,7,9-10,17H,1,4,6,13H2,(H,22,23)(H,24,25)(H,14,16,18)(H2,19,20,21)/t7-,9-,10-,12-/m1/s1
• InChIKey: UOBNAVGDDXXLBS-UGKPPGOTSA-N
• XLogP: -1.80
• TPSA: 270.16 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	523.22
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 87786245) is [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=CC[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1N.

What is the InChIKey of [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is UOBNAVGDDXXLBS-UGKPPGOTSA-N. The full InChI is InChI=1S/C12H20N3O14P3/c1-2-4-12(15-5-3-8(16)14-11(15)18)10(13)9(17)7(27-12)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5,7,9-10,17H,1,4,6,13H2,(H,22,23)(H,24,25)(H,14,16,18)(H2,19,20,21)/t7-,9-,10-,12-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 523.22 g/mol, XLogP of -1.80, 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)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 87786245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).