N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide

C13H19N6O4+ — CID 135514149

IUPACN'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1ncnc2c1[nH]c[n+]2C1OC(CO)C(O)C1O
InChIInChI=1S/C13H18N6O4/c1-18(2)5-17-11-8-12(15-4-14-11)19(6-16-8)13-10(22)9(21)7(3-20)23-13/h4-7,9-10,13,20-22H,3H2,1-2H3/p+1
InChIKeyALIMWRMSWXTSDB-UHFFFAOYSA-O
MW323.33 g/mol
LogP-1.92
Rot. Bonds4

About N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide

N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 135514149) has the molecular formula C13H19N6O4+ and a molecular weight of 323.33 g/mol. Its IUPAC name is N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide
PubChem CID135514149
Molecular FormulaC13H19N6O4+
Molecular Weight323.33 g/mol
Exact Mass323.15
IUPAC NameN'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1ncnc2c1[nH]c[n+]2C1OC(CO)C(O)C1O
InChIInChI=1S/C13H18N6O4/c1-18(2)5-17-11-8-12(15-4-14-11)19(6-16-8)13-10(22)9(21)7(3-20)23-13/h4-7,9-10,13,20-22H,3H2,1-2H3/p+1
InChIKeyALIMWRMSWXTSDB-UHFFFAOYSA-O
XLogP-1.92
TPSA130.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 5232275
(2R,3R,4S,5R)-2-(azidomethyl)-5-[6-(oxolan-3-yl)-7H-purin-9-ium-9-yl]oxolane-3,4-diol;prop-1-en-2-olate
CID 172738007
2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
CID 163811250
[(2R,5S)-4-fluoro-5-(6-methyl-7H-purin-9-ium-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 59400975
(2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936556
N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide
CID 163587221
9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one
CID 135590409
(2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 58516694
N'-[5-ethynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 175676474
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
[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 122231973

Frequently Asked Questions

What is the IUPAC name of N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide (CID 135514149) is N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1ncnc2c1[nH]c[n+]2C1OC(CO)C(O)C1O.
What is the InChIKey of N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide?
The InChIKey is ALIMWRMSWXTSDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N6O4/c1-18(2)5-17-11-8-12(15-4-14-11)19(6-16-8)13-10(22)9(21)7(3-20)23-13/h4-7,9-10,13,20-22H,3H2,1-2H3/p+1.
What are the key properties of N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide?
N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 323.33 g/mol, XLogP of -1.92, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 135514149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).