1-(trideuterio(113C)methyl)-7H-purin-6-imine

C6H7N5 — CID 169443101

IUPAC1-(trideuterio(113C)methyl)-7H-purin-6-imine
SMILES[H]/N=c1\c2[nH]cnc2ncn1[13C]([2H])([2H])[2H]
InChIInChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)/b7-5+/i1+1D3
InChIKeySATCOUWSAZBIJO-UPRRYLRSSA-N
MW153.17 g/mol
LogP-0.22
Rot. Bonds1

About 1-(trideuterio(113C)methyl)-7H-purin-6-imine

1-(trideuterio(113C)methyl)-7H-purin-6-imine (PubChem CID 169443101) has the molecular formula C6H7N5 and a molecular weight of 153.17 g/mol. Its IUPAC name is 1-(trideuterio(113C)methyl)-7H-purin-6-imine.

Molecular Properties

Compound Name1-(trideuterio(113C)methyl)-7H-purin-6-imine
PubChem CID169443101
Molecular FormulaC6H7N5
Molecular Weight153.17 g/mol
Exact Mass153.09
IUPAC Name1-(trideuterio(113C)methyl)-7H-purin-6-imine
SMILES[H]/N=c1\c2[nH]cnc2ncn1[13C]([2H])([2H])[2H]
InChIInChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)/b7-5+/i1+1D3
InChIKeySATCOUWSAZBIJO-UPRRYLRSSA-N
XLogP-0.22
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;1-methyl-7H-purin-6-imine
CID 135815815
2-hydroxy-3-(6-imino-7H-purin-1-yl)propanoic acid
CID 136704244
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(6-imino-7H-purin-1-yl)oxolane-3,4-diol
CID 135506513
(3S,4R,6R)-4-amino-6-(6-imino-7H-purin-1-yl)oxan-3-ol
CID 136675495
[(3R,3aR,5R,6aR)-5-(6-imino-7H-purin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanol
CID 136715706
[(2S,6S)-2-(6-imino-7H-purin-1-yl)-3,6-dihydro-2H-pyran-6-yl]methanol
CID 135856465
1-butyl-7H-purine-6-thione
CID 3481028
2-(2-fluorophenyl)-1-methyl-7H-purin-6-imine
CID 137123533
6-imino-1-methyl-7,9-dihydropurin-8-one
CID 135463572
3-(1-amino-6-imino-7H-purin-2-yl)propan-1-ol
CID 141391153
1-oxido-7H-purin-6-one
CID 71438070
1-[1-[6-fluoro-1-(3-fluorophenyl)indazol-3-yl]ethyl]-7H-purin-6-imine
CID 155664702

Frequently Asked Questions

What is the IUPAC name of 1-(trideuterio(113C)methyl)-7H-purin-6-imine?
The IUPAC name of 1-(trideuterio(113C)methyl)-7H-purin-6-imine (CID 169443101) is 1-(trideuterio(113C)methyl)-7H-purin-6-imine.
What is the SMILES notation for 1-(trideuterio(113C)methyl)-7H-purin-6-imine?
The canonical SMILES for 1-(trideuterio(113C)methyl)-7H-purin-6-imine is [H]/N=c1\c2[nH]cnc2ncn1[13C]([2H])([2H])[2H].
What is the InChIKey of 1-(trideuterio(113C)methyl)-7H-purin-6-imine?
The InChIKey is SATCOUWSAZBIJO-UPRRYLRSSA-N. The full InChI is InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)/b7-5+/i1+1D3.
What are the key properties of 1-(trideuterio(113C)methyl)-7H-purin-6-imine?
1-(trideuterio(113C)methyl)-7H-purin-6-imine has a molecular weight of 153.17 g/mol, XLogP of -0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trideuterio(113C)methyl)-7H-purin-6-imine is sourced from PubChem (CID 169443101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).