1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione

C13H14N8O7 — CID 5274283

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione
SMILESNC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1.O=C1N=C2N=CN=C2C(=O)N1
InChIInChI=1S/C8H12N4O5.C5H2N4O2/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8;10-4-2-3(7-1-6-2)8-5(11)9-4/h2-5,8,13-15H,1H2,(H2,9,16);1H,(H,9,10,11)/t3-,4-,5-,8-;/m1./s1
InChIKeyOQAXUKBSORTNAN-UHSSARMYSA-N
MW394.30 g/mol
LogP-3.89
Rot. Bonds3

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione (PubChem CID 5274283) has the molecular formula C13H14N8O7 and a molecular weight of 394.30 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione
PubChem CID5274283
Molecular FormulaC13H14N8O7
Molecular Weight394.30 g/mol
Exact Mass394.10
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione
SMILESNC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1.O=C1N=C2N=CN=C2C(=O)N1
InChIInChI=1S/C8H12N4O5.C5H2N4O2/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8;10-4-2-3(7-1-6-2)8-5(11)9-4/h2-5,8,13-15H,1H2,(H2,9,16);1H,(H,9,10,11)/t3-,4-,5-,8-;/m1./s1
InChIKeyOQAXUKBSORTNAN-UHSSARMYSA-N
XLogP-3.89
TPSA226.97 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 5-3.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
2-[1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]acetamide
CID 139901304
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate
CID 174530772
methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 172676671
ethane;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 158456764
1-[(3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 59108290
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 46783251
N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 46875944
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide;hydrochloride
CID 163285433
1-[(3R,4S,5R)-3,4-dihydroxy-5-(methanesulfonamidomethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 162481932

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione (CID 5274283) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione is NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1.O=C1N=C2N=CN=C2C(=O)N1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione?
The InChIKey is OQAXUKBSORTNAN-UHSSARMYSA-N. The full InChI is InChI=1S/C8H12N4O5.C5H2N4O2/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8;10-4-2-3(7-1-6-2)8-5(11)9-4/h2-5,8,13-15H,1H2,(H2,9,16);1H,(H,9,10,11)/t3-,4-,5-,8-;/m1./s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;purine-2,6-dione has a molecular weight of 394.30 g/mol, XLogP of -3.89, 3 rotatable bonds, 5 hydrogen bond donors, and 12 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]-1,2,4-triazole-3-carboxamide;purine-2,6-dione is sourced from PubChem (CID 5274283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).