[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate

C12H20N2O13P2 — CID 133084070

About [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate (PubChem CID 133084070) has the molecular formula C12H20N2O13P2 and a molecular weight of 462.24 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate
• PubChem CID: 133084070
• Molecular Formula: C12H20N2O13P2
• Molecular Weight: 462.24 g/mol
• Exact Mass: 462.04
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCCO)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C12H20N2O13P2/c15-4-1-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)14-3-2-8(16)13-12(14)19/h2-3,7,9-11,15,17-18H,1,4-6H2,(H,20,21)(H,22,23)(H,13,16,19)/t7-,9-,10-,11-/m1/s1
• InChIKey: PBUQAJCOSUSWDW-QCNRFFRDSA-N
• XLogP: -2.21
• TPSA: 227.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	462.24
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate (CID 133084070) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCCO)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate?

The InChIKey is PBUQAJCOSUSWDW-QCNRFFRDSA-N. The full InChI is InChI=1S/C12H20N2O13P2/c15-4-1-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)14-3-2-8(16)13-12(14)19/h2-3,7,9-11,15,17-18H,1,4-6H2,(H,20,21)(H,22,23)(H,13,16,19)/t7-,9-,10-,11-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate has a molecular weight of 462.24 g/mol, XLogP of -2.21, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate is sourced from PubChem (CID 133084070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).