6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one

C9H15N5O6 — CID 159557181

IUPAC6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one
SMILESNc1nnn(C2OC(CO)C(O)C2O)c(=O)c1NCO
InChIInChI=1S/C9H15N5O6/c10-7-4(11-2-16)8(19)14(13-12-7)9-6(18)5(17)3(1-15)20-9/h3,5-6,9,11,15-18H,1-2,10H2
InChIKeyMGDIWZRMPFZOJU-UHFFFAOYSA-N
MW289.25 g/mol
LogP-3.81
Rot. Bonds4

About 6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one

6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one (PubChem CID 159557181) has the molecular formula C9H15N5O6 and a molecular weight of 289.25 g/mol. Its IUPAC name is 6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one.

Molecular Properties

Compound Name6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one
PubChem CID159557181
Molecular FormulaC9H15N5O6
Molecular Weight289.25 g/mol
Exact Mass289.10
IUPAC Name6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one
SMILESNc1nnn(C2OC(CO)C(O)C2O)c(=O)c1NCO
InChIInChI=1S/C9H15N5O6/c10-7-4(11-2-16)8(19)14(13-12-7)9-6(18)5(17)3(1-15)20-9/h3,5-6,9,11,15-18H,1-2,10H2
InChIKeyMGDIWZRMPFZOJU-UHFFFAOYSA-N
XLogP-3.81
TPSA175.98 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500289.25
LogP ≤ 5-3.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide
CID 162466656
(2R,3R)-2-(4-aminotriazolo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 21157911
ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate
CID 163726228
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
(2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54041813
3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136772740
(2R,3R,4S,5R)-2-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23272960
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 46875910
5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide
CID 23271394
(2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673514
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-3,4-dicarboxamide
CID 46875991
2-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 7200516

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one?
The IUPAC name of 6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one (CID 159557181) is 6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one.
What is the SMILES notation for 6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one?
The canonical SMILES for 6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one is Nc1nnn(C2OC(CO)C(O)C2O)c(=O)c1NCO.
What is the InChIKey of 6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one?
The InChIKey is MGDIWZRMPFZOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O6/c10-7-4(11-2-16)8(19)14(13-12-7)9-6(18)5(17)3(1-15)20-9/h3,5-6,9,11,15-18H,1-2,10H2.
What are the key properties of 6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one?
6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one has a molecular weight of 289.25 g/mol, XLogP of -3.81, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one is sourced from PubChem (CID 159557181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).