2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid

C13H18N4O9 — CID 90143474

IUPAC2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid
SMILESNc1c(C(=O)NC(CC(=O)O)C(=O)O)ncn1[C@@H]1O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/C13H18N4O9/c14-10-7(11(23)16-4(13(24)25)1-6(19)20)15-3-17(10)12-9(22)8(21)5(2-18)26-12/h3-5,8-9,12,18,21-22H,1-2,14H2,(H,16,23)(H,19,20)(H,24,25)/t4?,5-,8?,9+,12-/m1/s1
InChIKeyXNKLTOHYNRQCLJ-JIFSEEEFSA-N
MW374.31 g/mol
LogP-3.27
Rot. Bonds7

About 2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid

2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid (PubChem CID 90143474) has the molecular formula C13H18N4O9 and a molecular weight of 374.31 g/mol. Its IUPAC name is 2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid
PubChem CID90143474
Molecular FormulaC13H18N4O9
Molecular Weight374.31 g/mol
Exact Mass374.11
IUPAC Name2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid
SMILESNc1c(C(=O)NC(CC(=O)O)C(=O)O)ncn1[C@@H]1O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/C13H18N4O9/c14-10-7(11(23)16-4(13(24)25)1-6(19)20)15-3-17(10)12-9(22)8(21)5(2-18)26-12/h3-5,8-9,12,18,21-22H,1-2,14H2,(H,16,23)(H,19,20)(H,24,25)/t4?,5-,8?,9+,12-/m1/s1
InChIKeyXNKLTOHYNRQCLJ-JIFSEEEFSA-N
XLogP-3.27
TPSA217.46 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.31
LogP ≤ 5-3.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid
CID 73351443
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](4,5-13C2,315N)imidazole-4-carboxamide
CID 139026028
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-piperidin-1-ylimidazole-4-carboxamide
CID 57024768
5-amino-N-(3-aminophenyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
CID 89064942
1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione
CID 175676815
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyimidazole-4-carboximidamide
CID 11043933
(2S)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 162464181
2-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 121370762
2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 14803430
5-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbothioamide
CID 131883924
bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate
CID 21140713
4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide
CID 4979436

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid?
The IUPAC name of 2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid (CID 90143474) is 2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid is Nc1c(C(=O)NC(CC(=O)O)C(=O)O)ncn1[C@@H]1O[C@H](CO)C(O)[C@@H]1O.
What is the InChIKey of 2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid?
The InChIKey is XNKLTOHYNRQCLJ-JIFSEEEFSA-N. The full InChI is InChI=1S/C13H18N4O9/c14-10-7(11(23)16-4(13(24)25)1-6(19)20)15-3-17(10)12-9(22)8(21)5(2-18)26-12/h3-5,8-9,12,18,21-22H,1-2,14H2,(H,16,23)(H,19,20)(H,24,25)/t4?,5-,8?,9+,12-/m1/s1.
What are the key properties of 2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid?
2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid has a molecular weight of 374.31 g/mol, XLogP of -3.27, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 90143474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).