N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

C16H22N6O4S — CID 136930139

IUPACN'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc2c(ncn2[C@@H]2S[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c(=O)[nH]1
InChIInChI=1S/C16H22N6O4S/c1-16(2)25-10-8(5-23)27-14(11(10)26-16)22-7-17-9-12(22)19-15(20-13(9)24)18-6-21(3)4/h6-8,10-11,14,23H,5H2,1-4H3,(H,19,20,24)/b18-6+/t8-,10-,11-,14-/m1/s1
InChIKeyVIIUKJDBXJAZMA-RSXLFZTOSA-N
MW394.46 g/mol
LogP0.47
Rot. Bonds4

About N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 136930139) has the molecular formula C16H22N6O4S and a molecular weight of 394.46 g/mol. Its IUPAC name is N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID136930139
Molecular FormulaC16H22N6O4S
Molecular Weight394.46 g/mol
Exact Mass394.14
IUPAC NameN'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc2c(ncn2[C@@H]2S[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c(=O)[nH]1
InChIInChI=1S/C16H22N6O4S/c1-16(2)25-10-8(5-23)27-14(11(10)26-16)22-7-17-9-12(22)19-15(20-13(9)24)18-6-21(3)4/h6-8,10-11,14,23H,5H2,1-4H3,(H,19,20,24)/b18-6+/t8-,10-,11-,14-/m1/s1
InChIKeyVIIUKJDBXJAZMA-RSXLFZTOSA-N
XLogP0.47
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea
CID 168664935
N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide
CID 177315695
N'-[9-[(1R,2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177475899
N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide
CID 136968646
N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177465625
N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135474791
[[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
CID 174137926
N-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]purin-6-yl]benzamide;methane
CID 158969747
N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 159891590
2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine
CID 89296337
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
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

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (CID 136930139) is N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1nc2c(ncn2[C@@H]2S[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c(=O)[nH]1.
What is the InChIKey of N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is VIIUKJDBXJAZMA-RSXLFZTOSA-N. The full InChI is InChI=1S/C16H22N6O4S/c1-16(2)25-10-8(5-23)27-14(11(10)26-16)22-7-17-9-12(22)19-15(20-13(9)24)18-6-21(3)4/h6-8,10-11,14,23H,5H2,1-4H3,(H,19,20,24)/b18-6+/t8-,10-,11-,14-/m1/s1.
What are the key properties of N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 394.46 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 136930139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).