N'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide

C15H22N6O2 — CID 58492830

IUPACN'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide
SMILESCC[C@H]1C[C@@H](n2cnc3c(/N=C/N(C)C)ncnc32)C(O)[C@H]1O
InChIInChI=1S/C15H22N6O2/c1-4-9-5-10(13(23)12(9)22)21-8-18-11-14(19-7-20(2)3)16-6-17-15(11)21/h6-10,12-13,22-23H,4-5H2,1-3H3/b19-7+/t9-,10+,12-,13?/m0/s1
InChIKeyLIGZNFFMMXVXSN-IIBVYPORSA-N
MW318.38 g/mol
LogP0.74
Rot. Bonds4

About N'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide

N'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 58492830) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is N'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide
PubChem CID58492830
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC NameN'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide
SMILESCC[C@H]1C[C@@H](n2cnc3c(/N=C/N(C)C)ncnc32)C(O)[C@H]1O
InChIInChI=1S/C15H22N6O2/c1-4-9-5-10(13(23)12(9)22)21-8-18-11-14(19-7-20(2)3)16-6-17-15(11)21/h6-10,12-13,22-23H,4-5H2,1-3H3/b19-7+/t9-,10+,12-,13?/m0/s1
InChIKeyLIGZNFFMMXVXSN-IIBVYPORSA-N
XLogP0.74
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[9-[(2R,3S)-3-fluoro-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 59157856
N'-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 54454886
N'-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 15477022
N,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide
CID 127260541
N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 154619250
N'-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 101388879
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[2-methoxypropyl(methyl)amino]purin-9-yl]cyclopentane-1,2-diol
CID 166350710
[(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate
CID 11017692
N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 159236977
[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
CID 15954478
(1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol
CID 10566661
(1R,2S,3R,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 57098352

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide (CID 58492830) is N'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide is CC[C@H]1C[C@@H](n2cnc3c(/N=C/N(C)C)ncnc32)C(O)[C@H]1O.
What is the InChIKey of N'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide?
The InChIKey is LIGZNFFMMXVXSN-IIBVYPORSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-4-9-5-10(13(23)12(9)22)21-8-18-11-14(19-7-20(2)3)16-6-17-15(11)21/h6-10,12-13,22-23H,4-5H2,1-3H3/b19-7+/t9-,10+,12-,13?/m0/s1.
What are the key properties of N'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide?
N'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 318.38 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 58492830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).