3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol

C14H18N6O3 — CID 138113373

IUPAC3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCN1N=C(N)c2cn(C3CC(CO)C(O)C3O)c3ncnc1c23
InChIInChI=1S/C14H18N6O3/c1-19-13-9-7(12(15)18-19)3-20(14(9)17-5-16-13)8-2-6(4-21)10(22)11(8)23/h3,5-6,8,10-11,21-23H,2,4H2,1H3,(H2,15,18)
InChIKeyTUEUUMRBBTVVJN-UHFFFAOYSA-N
MW318.34 g/mol
LogP-1.22
Rot. Bonds2

About 3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol

3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 138113373) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID138113373
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCN1N=C(N)c2cn(C3CC(CO)C(O)C3O)c3ncnc1c23
InChIInChI=1S/C14H18N6O3/c1-19-13-9-7(12(15)18-19)3-20(14(9)17-5-16-13)8-2-6(4-21)10(22)11(8)23/h3,5-6,8,10-11,21-23H,2,4H2,1H3,(H2,15,18)
InChIKeyTUEUUMRBBTVVJN-UHFFFAOYSA-N
XLogP-1.22
TPSA133.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium [5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 172872982
[(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 25176127
(2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 138675241
(1R,3R,5R)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 159888953
(1R,2S,5R)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 146602862
2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one
CID 10525833
N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-5-yl]nonanamide
CID 10718787
(1R,2S,3R,5R)-3-[2-amino-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10924939
[(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 56955430
[(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 10719787
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(dimethylamino)methyl]cyclopentane-1,2-diol
CID 129189796
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[2-methoxypropyl(methyl)amino]purin-9-yl]cyclopentane-1,2-diol
CID 166350710

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of 3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 138113373) is 3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for 3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for 3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol is CN1N=C(N)c2cn(C3CC(CO)C(O)C3O)c3ncnc1c23.
What is the InChIKey of 3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is TUEUUMRBBTVVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c1-19-13-9-7(12(15)18-19)3-20(14(9)17-5-16-13)8-2-6(4-21)10(22)11(8)23/h3,5-6,8,10-11,21-23H,2,4H2,1H3,(H2,15,18).
What are the key properties of 3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 318.34 g/mol, XLogP of -1.22, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 138113373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).