[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;ethane;(2R,3R)-2-(hydroxymethyl)oxane-3,4-diol

C19H38N2O16P2 — CID 143207098

About [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;ethane;(2R,3R)-2-(hydroxymethyl)oxane-3,4-diol

[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;ethane;(2R,3R)-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 143207098) has the molecular formula C19H38N2O16P2 and a molecular weight of 612.46 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;ethane;(2R,3R)-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;ethane;(2R,3R)-2-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 143207098
• Molecular Formula: C19H38N2O16P2
• Molecular Weight: 612.46 g/mol
• Exact Mass: 612.17
• IUPAC Name: [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;ethane;(2R,3R)-2-(hydroxymethyl)oxane-3,4-diol
• SMILES: CC.CC.O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1.OC[C@H]1OCCC(O)[C@H]1O
• InChI: InChI=1S/C9H14N2O12P2.C6H12O4.2C2H6/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;7-3-5-6(9)4(8)1-2-10-5;2*1-2/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18);4-9H,1-3H2;2*1-2H3/t;4?,5-,6-;;/m.1../s1
• InChIKey: IYZSDSTUHYKSOT-LNYHSUGBSA-N
• XLogP: -2.08
• TPSA: 287.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.46
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	9
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-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;ethane;(2R,3R)-2-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;ethane;(2R,3R)-2-(hydroxymethyl)oxane-3,4-diol (CID 143207098) is [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;ethane;(2R,3R)-2-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;ethane;(2R,3R)-2-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;ethane;(2R,3R)-2-(hydroxymethyl)oxane-3,4-diol is CC.CC.O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1.OC[C@H]1OCCC(O)[C@H]1O.

What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;ethane;(2R,3R)-2-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is IYZSDSTUHYKSOT-LNYHSUGBSA-N. The full InChI is InChI=1S/C9H14N2O12P2.C6H12O4.2C2H6/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;7-3-5-6(9)4(8)1-2-10-5;2*1-2/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18);4-9H,1-3H2;2*1-2H3/t;4?,5-,6-;;/m.1../s1.

What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;ethane;(2R,3R)-2-(hydroxymethyl)oxane-3,4-diol?

[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;ethane;(2R,3R)-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 612.46 g/mol, XLogP of -2.08, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;ethane;(2R,3R)-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 143207098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).