[6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide

C17H21N7O3 — CID 10044722

IUPAC[6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide
SMILESCN(C)c1cc[n+](-c2nc([NH-])nc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)cc1
InChIInChI=1S/C17H21N7O3/c1-22(2)10-3-5-23(6-4-10)15-14-16(21-17(18)20-15)24(9-19-14)13-7-11(26)12(8-25)27-13/h3-6,9,11-13,25-26H,7-8H2,1-2H3,(H-,18,20,21)/t11-,12+,13+/m0/s1
InChIKeyVNUVREDCELTEHH-YNEHKIRRSA-N
MW371.40 g/mol
LogP0.49
Rot. Bonds4

About [6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide

[6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide (PubChem CID 10044722) has the molecular formula C17H21N7O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is [6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide.

Molecular Properties

Compound Name[6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide
PubChem CID10044722
Molecular FormulaC17H21N7O3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name[6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide
SMILESCN(C)c1cc[n+](-c2nc([NH-])nc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)cc1
InChIInChI=1S/C17H21N7O3/c1-22(2)10-3-5-23(6-4-10)15-14-16(21-17(18)20-15)24(9-19-14)13-7-11(26)12(8-25)27-13/h3-6,9,11-13,25-26H,7-8H2,1-2H3,(H-,18,20,21)/t11-,12+,13+/m0/s1
InChIKeyVNUVREDCELTEHH-YNEHKIRRSA-N
XLogP0.49
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 87921719
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155898483
(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 118885108
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
(2R,5R)-5-(6-amino-2-iodopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 57002489
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
(2S,3R,5R)-5-(2-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 87921806
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol
CID 11164166
(2R,3S,5R)-5-(4-aminoimidazo[4,5-d]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10933976

Frequently Asked Questions

What is the IUPAC name of [6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide?
The IUPAC name of [6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide (CID 10044722) is [6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide.
What is the SMILES notation for [6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide?
The canonical SMILES for [6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide is CN(C)c1cc[n+](-c2nc([NH-])nc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)cc1.
What is the InChIKey of [6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide?
The InChIKey is VNUVREDCELTEHH-YNEHKIRRSA-N. The full InChI is InChI=1S/C17H21N7O3/c1-22(2)10-3-5-23(6-4-10)15-14-16(21-17(18)20-15)24(9-19-14)13-7-11(26)12(8-25)27-13/h3-6,9,11-13,25-26H,7-8H2,1-2H3,(H-,18,20,21)/t11-,12+,13+/m0/s1.
What are the key properties of [6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide?
[6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide has a molecular weight of 371.40 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide is sourced from PubChem (CID 10044722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).