4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol

C18H24ClN5O4 — CID 143411589

IUPAC4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol
SMILESCOC(CO)CC(C)n1cnc2c(N)ncnc21.OC(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H17N5O2.C7H7ClO2/c1-7(3-8(4-17)18-2)16-6-15-9-10(12)13-5-14-11(9)16;8-6-3-1-5(2-4-6)7(9)10/h5-8,17H,3-4H2,1-2H3,(H2,12,13,14);1-4,7,9-10H
InChIKeyFDXXGLAZGQRNFV-UHFFFAOYSA-N
MW409.87 g/mol
LogP1.69
Rot. Bonds6

About 4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol

4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol (PubChem CID 143411589) has the molecular formula C18H24ClN5O4 and a molecular weight of 409.87 g/mol. Its IUPAC name is 4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol.

Molecular Properties

Compound Name4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol
PubChem CID143411589
Molecular FormulaC18H24ClN5O4
Molecular Weight409.87 g/mol
Exact Mass409.15
IUPAC Name4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol
SMILESCOC(CO)CC(C)n1cnc2c(N)ncnc21.OC(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H17N5O2.C7H7ClO2/c1-7(3-8(4-17)18-2)16-6-15-9-10(12)13-5-14-11(9)16;8-6-3-1-5(2-4-6)7(9)10/h5-8,17H,3-4H2,1-2H3,(H2,12,13,14);1-4,7,9-10H
InChIKeyFDXXGLAZGQRNFV-UHFFFAOYSA-N
XLogP1.69
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol
CID 121245886
2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770
(3R,5R)-5-(6-aminopurin-9-yl)-5-methoxypentane-1,3-diol
CID 139454133
(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]butan-1-ol
CID 171447656
(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol
CID 130355888
(2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol
CID 155409113
cyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol
CID 144766917
3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol
CID 21460331
(2S,3S)-3-(6-aminopurin-9-yl)hexan-2-ol
CID 67145035
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
9-[1-[(3S)-1,2-dimethoxypentan-3-yl]oxyethyl]purin-6-amine
CID 173465414
9-[1-[(3S)-2-methoxypentan-3-yl]oxyethyl]purin-6-amine
CID 173465384

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol?
The IUPAC name of 4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol (CID 143411589) is 4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol.
What is the SMILES notation for 4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol?
The canonical SMILES for 4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol is COC(CO)CC(C)n1cnc2c(N)ncnc21.OC(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol?
The InChIKey is FDXXGLAZGQRNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2.C7H7ClO2/c1-7(3-8(4-17)18-2)16-6-15-9-10(12)13-5-14-11(9)16;8-6-3-1-5(2-4-6)7(9)10/h5-8,17H,3-4H2,1-2H3,(H2,12,13,14);1-4,7,9-10H.
What are the key properties of 4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol?
4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol has a molecular weight of 409.87 g/mol, XLogP of 1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol is sourced from PubChem (CID 143411589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).