(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

C9H14N4O4 — CID 158636501

IUPAC(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@]1([2H])O[C@]([2H])(C([2H])([2H])O)C([2H])(O)[C@]1([2H])O
InChIInChI=1S/C9H14N4O4/c1-4-12-9(10)11-3-13(4)8-7(16)6(15)5(2-14)17-8/h3,5-8,14-16H,1-2H2,(H2,10,12)/t5-,6?,7+,8-/m1/s1/i2D2,3D,5D,6D,7D,8D
InChIKeyLYDWMWGUYFVSHT-XWPNDRSPSA-N
MW249.28 g/mol
LogP-2.44
Rot. Bonds2

About (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,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 158636501) has the molecular formula C9H14N4O4 and a molecular weight of 249.28 g/mol. Its IUPAC name is (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,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 CID158636501
Molecular FormulaC9H14N4O4
Molecular Weight249.28 g/mol
Exact Mass249.15
IUPAC Name(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@]1([2H])O[C@]([2H])(C([2H])([2H])O)C([2H])(O)[C@]1([2H])O
InChIInChI=1S/C9H14N4O4/c1-4-12-9(10)11-3-13(4)8-7(16)6(15)5(2-14)17-8/h3,5-8,14-16H,1-2H2,(H2,10,12)/t5-,6?,7+,8-/m1/s1/i2D2,3D,5D,6D,7D,8D
InChIKeyLYDWMWGUYFVSHT-XWPNDRSPSA-N
XLogP-2.44
TPSA123.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 5-2.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(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,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol
CID 162078505
(2R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-2-ethyloxolan-3-ol
CID 157314502
(2R,3S,4S,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 167586480
(5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 157058662
(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,3R,4R,5R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-4-methoxyoxolan-3-ol
CID 158979990
(3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methyloxolan-3-ol
CID 90275967
(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 126759294
2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 158348128

Frequently Asked Questions

What is the IUPAC name of (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,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) is (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,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,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@]1([2H])O[C@]([2H])(C([2H])([2H])O)C([2H])(O)[C@]1([2H])O.
What is the InChIKey of (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 LYDWMWGUYFVSHT-XWPNDRSPSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-4-12-9(10)11-3-13(4)8-7(16)6(15)5(2-14)17-8/h3,5-8,14-16H,1-2H2,(H2,10,12)/t5-,6?,7+,8-/m1/s1/i2D2,3D,5D,6D,7D,8D.
What are the key properties of (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,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 249.28 g/mol, XLogP of -2.44, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 158636501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).