N,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide

C19H30N6O3 — CID 127260541

IUPACN,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide
SMILESCCCCN(/C=N/c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1)CCCC
InChIInChI=1S/C19H30N6O3/c1-3-5-7-24(8-6-4-2)12-23-18-17-19(21-11-20-18)25(13-22-17)16-9-14(27)15(10-26)28-16/h11-16,26-27H,3-10H2,1-2H3/b23-12+/t14-,15+,16+/m0/s1
InChIKeyFRXYAMMLXYUEFN-PMUFWEONSA-N
MW390.49 g/mol
LogP2.03
Rot. Bonds10

About N,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide

N,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide (PubChem CID 127260541) has the molecular formula C19H30N6O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is N,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide
PubChem CID127260541
Molecular FormulaC19H30N6O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC NameN,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide
SMILESCCCCN(/C=N/c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1)CCCC
InChIInChI=1S/C19H30N6O3/c1-3-5-7-24(8-6-4-2)12-23-18-17-19(21-11-20-18)25(13-22-17)16-9-14(27)15(10-26)28-16/h11-16,26-27H,3-10H2,1-2H3/b23-12+/t14-,15+,16+/m0/s1
InChIKeyFRXYAMMLXYUEFN-PMUFWEONSA-N
XLogP2.03
TPSA108.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
CID 10902839
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
CID 10494771
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 154619250
N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 54094116
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]purin-9-yl]oxolan-3-ol
CID 24895403

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide?
The IUPAC name of N,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide (CID 127260541) is N,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide.
What is the SMILES notation for N,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide?
The canonical SMILES for N,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide is CCCCN(/C=N/c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1)CCCC.
What is the InChIKey of N,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide?
The InChIKey is FRXYAMMLXYUEFN-PMUFWEONSA-N. The full InChI is InChI=1S/C19H30N6O3/c1-3-5-7-24(8-6-4-2)12-23-18-17-19(21-11-20-18)25(13-22-17)16-9-14(27)15(10-26)28-16/h11-16,26-27H,3-10H2,1-2H3/b23-12+/t14-,15+,16+/m0/s1.
What are the key properties of N,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide?
N,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide has a molecular weight of 390.49 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide is sourced from PubChem (CID 127260541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).