6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione

C11H14N6O7 — CID 11810023

IUPAC6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione
SMILESNc1nc(=O)c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c(=O)[nH]1
InChIInChI=1S/C11H14N6O7/c12-11-13-8(22)3-4(9(23)14-11)17(16-15-3)10-7(21)6(20)5(19)2(1-18)24-10/h2,5-7,10,18-21H,1H2,(H3,12,13,14,22,23)/t2-,5-,6+,7-,10-/m1/s1
InChIKeyTYXQUFMEMZRXQZ-YLNWCHGWSA-N
MW342.27 g/mol
LogP-4.57
Rot. Bonds2

About 6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione

6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione (PubChem CID 11810023) has the molecular formula C11H14N6O7 and a molecular weight of 342.27 g/mol. Its IUPAC name is 6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione.

Molecular Properties

Compound Name6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione
PubChem CID11810023
Molecular FormulaC11H14N6O7
Molecular Weight342.27 g/mol
Exact Mass342.09
IUPAC Name6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione
SMILESNc1nc(=O)c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c(=O)[nH]1
InChIInChI=1S/C11H14N6O7/c12-11-13-8(22)3-4(9(23)14-11)17(16-15-3)10-7(21)6(20)5(19)2(1-18)24-10/h2,5-7,10,18-21H,1H2,(H3,12,13,14,22,23)/t2-,5-,6+,7-,10-/m1/s1
InChIKeyTYXQUFMEMZRXQZ-YLNWCHGWSA-N
XLogP-4.57
TPSA209.70 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500342.27
LogP ≤ 5-4.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione with MolForge

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Related Compounds

2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135569032
6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide
CID 135976362
3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136772740
2-amino-8-azido-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135800808
[5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135421946
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
(2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54041813
5-amino-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 171395660
5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135850829
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2-dimethylpropyl)-1H-purine-6,8-dione
CID 169281149
2-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetic acid
CID 135980129
2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
CID 153027303

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione?
The IUPAC name of 6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione (CID 11810023) is 6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione.
What is the SMILES notation for 6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione?
The canonical SMILES for 6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione is Nc1nc(=O)c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c(=O)[nH]1.
What is the InChIKey of 6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione?
The InChIKey is TYXQUFMEMZRXQZ-YLNWCHGWSA-N. The full InChI is InChI=1S/C11H14N6O7/c12-11-13-8(22)3-4(9(23)14-11)17(16-15-3)10-7(21)6(20)5(19)2(1-18)24-10/h2,5-7,10,18-21H,1H2,(H3,12,13,14,22,23)/t2-,5-,6+,7-,10-/m1/s1.
What are the key properties of 6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione?
6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione has a molecular weight of 342.27 g/mol, XLogP of -4.57, 2 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione is sourced from PubChem (CID 11810023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).