(2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol

C18H28N8O8 — CID 158636500

IUPAC(2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol
SMILES[2H]C1=NC(N)=NC(=C)N1[C@@H]1O[C@]([2H])(C([2H])([2H])O)C(O)[C@@H]1O.[2H]C1=NC(N)=NC(=C)N1[C@]1([2H])O[C@]([2H])(C([2H])([2H])O)C([2H])(O)[C@]1([2H])O
InChIInChI=1S/2C9H14N4O4/c2*1-4-12-9(10)11-3-13(4)8-7(16)6(15)5(2-14)17-8/h2*3,5-8,14-16H,1-2H2,(H2,10,12)/t2*5-,6?,7+,8-/m11/s1/i2D2,3D,5D,6D,7D,8D;2D2,3D,5D
InChIKeyHZVJHVBFMDQFPE-BCTCFICWSA-N
MW495.54 g/mol
LogP-4.89
Rot. Bonds4

About (2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol

(2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol (PubChem CID 158636500) has the molecular formula C18H28N8O8 and a molecular weight of 495.54 g/mol. Its IUPAC name is (2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol
PubChem CID158636500
Molecular FormulaC18H28N8O8
Molecular Weight495.54 g/mol
Exact Mass495.27
IUPAC Name(2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol
SMILES[2H]C1=NC(N)=NC(=C)N1[C@@H]1O[C@]([2H])(C([2H])([2H])O)C(O)[C@@H]1O.[2H]C1=NC(N)=NC(=C)N1[C@]1([2H])O[C@]([2H])(C([2H])([2H])O)C([2H])(O)[C@]1([2H])O
InChIInChI=1S/2C9H14N4O4/c2*1-4-12-9(10)11-3-13(4)8-7(16)6(15)5(2-14)17-8/h2*3,5-8,14-16H,1-2H2,(H2,10,12)/t2*5-,6?,7+,8-/m11/s1/i2D2,3D,5D,6D,7D,8D;2D2,3D,5D
InChIKeyHZVJHVBFMDQFPE-BCTCFICWSA-N
XLogP-4.89
TPSA247.80 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500495.54
LogP ≤ 5-4.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze (2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol
CID 158636501
(2R,3R,5S)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094042
(2R,3R,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094040
(2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 167586480
(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]oxolane-3,4-diol
CID 159232284
(2R,3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]oxolane-3,4-diol
CID 159935721
(2R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol
CID 157314502
2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 158348128
(2R,3R,4S)-2-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 90275991
(2R,3R,4S,5R)-2-[4-amino-5-[[tert-butyl(dimethyl)silyl]methyl]-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 159452334
(3R,4S,5R)-2-(4-amino-2H-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54568488
(3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methyloxolan-3-ol
CID 90275967

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol?
The IUPAC name of (2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol (CID 158636500) is (2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol is [2H]C1=NC(N)=NC(=C)N1[C@@H]1O[C@]([2H])(C([2H])([2H])O)C(O)[C@@H]1O.[2H]C1=NC(N)=NC(=C)N1[C@]1([2H])O[C@]([2H])(C([2H])([2H])O)C([2H])(O)[C@]1([2H])O.
What is the InChIKey of (2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol?
The InChIKey is HZVJHVBFMDQFPE-BCTCFICWSA-N. The full InChI is InChI=1S/2C9H14N4O4/c2*1-4-12-9(10)11-3-13(4)8-7(16)6(15)5(2-14)17-8/h2*3,5-8,14-16H,1-2H2,(H2,10,12)/t2*5-,6?,7+,8-/m11/s1/i2D2,3D,5D,6D,7D,8D;2D2,3D,5D.
What are the key properties of (2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol?
(2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol has a molecular weight of 495.54 g/mol, XLogP of -4.89, 4 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2-deuterio-2-[dideuterio(hydroxy)methyl]oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-2-deuterio-6-methylidene-1,3,5-triazin-1-yl)-2,3,4,5-tetradeuterio-5-[dideuterio(hydroxy)methyl]oxolane-3,4-diol is sourced from PubChem (CID 158636500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).