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

C16H22N4O6 — CID 54170270

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-N,5-N-bis(prop-2-enyl)imidazole-4,5-dicarboxamide
SMILESC=CCNC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C(=O)NCC=C
InChIInChI=1S/C16H22N4O6/c1-3-5-17-14(24)10-11(15(25)18-6-4-2)20(8-19-10)16-13(23)12(22)9(7-21)26-16/h3-4,8-9,12-13,16,21-23H,1-2,5-7H2,(H,17,24)(H,18,25)/t9-,12-,13-,16-/m1/s1
InChIKeyOUNJTNSLTMHQNA-RVXWVPLUSA-N
MW366.37 g/mol
LogP-1.67
Rot. Bonds8

About 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

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 (PubChem CID 54170270) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-N,5-N-bis(prop-2-enyl)imidazole-4,5-dicarboxamide
PubChem CID54170270
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-N,5-N-bis(prop-2-enyl)imidazole-4,5-dicarboxamide
SMILESC=CCNC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C(=O)NCC=C
InChIInChI=1S/C16H22N4O6/c1-3-5-17-14(24)10-11(15(25)18-6-4-2)20(8-19-10)16-13(23)12(22)9(7-21)26-16/h3-4,8-9,12-13,16,21-23H,1-2,5-7H2,(H,17,24)(H,18,25)/t9-,12-,13-,16-/m1/s1
InChIKeyOUNJTNSLTMHQNA-RVXWVPLUSA-N
XLogP-1.67
TPSA145.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide
CID 4979436
[(2R,3S,4R,5R)-5-[5-amino-4-(prop-2-enylcarbamoyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 101084770
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
(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
1-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 88932461
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 163978950
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 11694639
(2R,3S,5R)-2-(6-amino-2-ethenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 166057536

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C(=O)NCC=C.
What is the InChIKey of 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?
The InChIKey is OUNJTNSLTMHQNA-RVXWVPLUSA-N. The full InChI is InChI=1S/C16H22N4O6/c1-3-5-17-14(24)10-11(15(25)18-6-4-2)20(8-19-10)16-13(23)12(22)9(7-21)26-16/h3-4,8-9,12-13,16,21-23H,1-2,5-7H2,(H,17,24)(H,18,25)/t9-,12-,13-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 366.37 g/mol, XLogP of -1.67, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54170270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).