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

C12H20N3O15P3 — CID 166101168

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

[[(2R,3R,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 166101168) has the molecular formula C12H20N3O15P3 and a molecular weight of 539.22 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 166101168
• Molecular Formula: C12H20N3O15P3
• Molecular Weight: 539.22 g/mol
• Exact Mass: 539.01
• IUPAC Name: [[(2R,3R,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-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@@]1(N)O
• InChI: InChI=1S/C12H20N3O15P3/c1-2-4-11(15-5-3-8(16)14-10(15)18)12(13,19)9(17)7(28-11)6-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,5,7,9,17,19H,1,4,6,13H2,(H,23,24)(H,25,26)(H,14,16,18)(H2,20,21,22)/t7-,9-,11-,12-/m1/s1
• InChIKey: DZYMFMDXOXKPAB-COYOAVQYSA-N
• XLogP: -2.48
• TPSA: 290.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.22
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [[(2R,3R,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 166101168) is [[(2R,3R,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3R,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-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@@]1(N)O.

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

The InChIKey is DZYMFMDXOXKPAB-COYOAVQYSA-N. The full InChI is InChI=1S/C12H20N3O15P3/c1-2-4-11(15-5-3-8(16)14-10(15)18)12(13,19)9(17)7(28-11)6-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,5,7,9,17,19H,1,4,6,13H2,(H,23,24)(H,25,26)(H,14,16,18)(H2,20,21,22)/t7-,9-,11-,12-/m1/s1.

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

[[(2R,3R,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 539.22 g/mol, XLogP of -2.48, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 166101168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).