bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate

C20H30N8O13 — CID 21140713

IUPACbis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate
SMILESNC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C(N)=O.NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C(N)=O.O
InChIInChI=1S/2C10H14N4O6.H2O/c2*11-8(18)4-5(9(12)19)14(2-13-4)10-7(17)6(16)3(1-15)20-10;/h2*2-3,6-7,10,15-17H,1H2,(H2,11,18)(H2,12,19);1H2/t2*3-,6-,7-,10-;/m11./s1
InChIKeyURSPLTZMLLCHDF-XPCRNIHHSA-N
MW590.50 g/mol
LogP-7.44
Rot. Bonds8

About bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate

bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate (PubChem CID 21140713) has the molecular formula C20H30N8O13 and a molecular weight of 590.50 g/mol. Its IUPAC name is bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate.

Molecular Properties

Compound Namebis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate
PubChem CID21140713
Molecular FormulaC20H30N8O13
Molecular Weight590.50 g/mol
Exact Mass590.19
IUPAC Namebis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate
SMILESNC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C(N)=O.NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C(N)=O.O
InChIInChI=1S/2C10H14N4O6.H2O/c2*11-8(18)4-5(9(12)19)14(2-13-4)10-7(17)6(16)3(1-15)20-10;/h2*2-3,6-7,10,15-17H,1H2,(H2,11,18)(H2,12,19);1H2/t2*3-,6-,7-,10-;/m11./s1
InChIKeyURSPLTZMLLCHDF-XPCRNIHHSA-N
XLogP-7.44
TPSA379.34 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.50
LogP ≤ 5-7.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

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Related Compounds

5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](4,5-13C2,315N)imidazole-4-carboxamide
CID 139026028
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 87527740
1-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 88932461
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 11694639
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 163978950
4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide
CID 4979436
5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
CID 57276390
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-hydroxypent-1-ynyl)imidazole-4-carboxamide
CID 67922444
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-N,5-N-dipropylimidazole-4,5-dicarboxamide
CID 54280693
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-5-hydroxyimidazole-4-carboxamide
CID 159068153
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-N,5-N-bis(prop-2-enyl)imidazole-4,5-dicarboxamide
CID 54170270

Frequently Asked Questions

What is the IUPAC name of bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate?
The IUPAC name of bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate (CID 21140713) is bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate.
What is the SMILES notation for bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate?
The canonical SMILES for bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate is NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C(N)=O.NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C(N)=O.O.
What is the InChIKey of bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate?
The InChIKey is URSPLTZMLLCHDF-XPCRNIHHSA-N. The full InChI is InChI=1S/2C10H14N4O6.H2O/c2*11-8(18)4-5(9(12)19)14(2-13-4)10-7(17)6(16)3(1-15)20-10;/h2*2-3,6-7,10,15-17H,1H2,(H2,11,18)(H2,12,19);1H2/t2*3-,6-,7-,10-;/m11./s1.
What are the key properties of bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate?
bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate has a molecular weight of 590.50 g/mol, XLogP of -7.44, 8 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate is sourced from PubChem (CID 21140713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).