4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide

C13H20N4O7 — CID 4979436

IUPAC4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide
SMILESCNC(=O)c1ncn(C2OC(CO)C(O)C(O)C2O)c1C(=O)NC
InChIInChI=1S/C13H20N4O7/c1-14-11(22)6-7(12(23)15-2)17(4-16-6)13-10(21)9(20)8(19)5(3-18)24-13/h4-5,8-10,13,18-21H,3H2,1-2H3,(H,14,22)(H,15,23)
InChIKeyFGYOREMPAKONCG-UHFFFAOYSA-N
MW344.32 g/mol
LogP-3.43
Rot. Bonds4

About 4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide

4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide (PubChem CID 4979436) has the molecular formula C13H20N4O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide
PubChem CID4979436
Molecular FormulaC13H20N4O7
Molecular Weight344.32 g/mol
Exact Mass344.13
IUPAC Name4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide
SMILESCNC(=O)c1ncn(C2OC(CO)C(O)C(O)C2O)c1C(=O)NC
InChIInChI=1S/C13H20N4O7/c1-14-11(22)6-7(12(23)15-2)17(4-16-6)13-10(21)9(20)8(19)5(3-18)24-13/h4-5,8-10,13,18-21H,3H2,1-2H3,(H,14,22)(H,15,23)
InChIKeyFGYOREMPAKONCG-UHFFFAOYSA-N
XLogP-3.43
TPSA166.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.32
LogP ≤ 5-3.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-N,5-N-dipropylimidazole-4,5-dicarboxamide
CID 54280693
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
bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate
CID 21140713
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-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 163978950
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
(2R,3R,4S,5R)-2-(5-chloro-4-nitroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 15137881
2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid
CID 90143474
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-piperidin-1-ylimidazole-4-carboxamide
CID 57024768
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)-1H-purin-2-one
CID 15216863

Frequently Asked Questions

What is the IUPAC name of 4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide (CID 4979436) is 4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide is CNC(=O)c1ncn(C2OC(CO)C(O)C(O)C2O)c1C(=O)NC.
What is the InChIKey of 4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide?
The InChIKey is FGYOREMPAKONCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O7/c1-14-11(22)6-7(12(23)15-2)17(4-16-6)13-10(21)9(20)8(19)5(3-18)24-13/h4-5,8-10,13,18-21H,3H2,1-2H3,(H,14,22)(H,15,23).
What are the key properties of 4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide?
4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide has a molecular weight of 344.32 g/mol, XLogP of -3.43, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide is sourced from PubChem (CID 4979436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).