cyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol

C19H35FIN5O4 — CID 144766917

IUPACcyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol
SMILESCC.CF.COC(CO)CC(C)n1cnc2c(NI)ncnc21.OC1(O)CCCC1
InChIInChI=1S/C11H16IN5O2.C5H10O2.C2H6.CH3F/c1-7(3-8(4-18)19-2)17-6-15-9-10(16-12)13-5-14-11(9)17;6-5(7)3-1-2-4-5;2*1-2/h5-8,18H,3-4H2,1-2H3,(H,13,14,16);6-7H,1-4H2;1-2H3;1H3
InChIKeyUMRZHCDFSARBRZ-UHFFFAOYSA-N
MW543.42 g/mol
LogP3.40
Rot. Bonds6

About cyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol

cyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol (PubChem CID 144766917) has the molecular formula C19H35FIN5O4 and a molecular weight of 543.42 g/mol. Its IUPAC name is cyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol.

Molecular Properties

Compound Namecyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol
PubChem CID144766917
Molecular FormulaC19H35FIN5O4
Molecular Weight543.42 g/mol
Exact Mass543.17
IUPAC Namecyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol
SMILESCC.CF.COC(CO)CC(C)n1cnc2c(NI)ncnc21.OC1(O)CCCC1
InChIInChI=1S/C11H16IN5O2.C5H10O2.C2H6.CH3F/c1-7(3-8(4-18)19-2)17-6-15-9-10(16-12)13-5-14-11(9)17;6-5(7)3-1-2-4-5;2*1-2/h5-8,18H,3-4H2,1-2H3,(H,13,14,16);6-7H,1-4H2;1-2H3;1H3
InChIKeyUMRZHCDFSARBRZ-UHFFFAOYSA-N
XLogP3.40
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.42
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze cyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol with MolForge

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Related Compounds

4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol
CID 143411589
9-(3,4-dimethoxybutyl)-N-methylpurin-6-amine
CID 164882038
[4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid
CID 11371805
[(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol
CID 144829065
1-(diethylamino)-3-[[9-[5-(diethylamino)pentan-2-yl]purin-6-yl]amino]propan-2-ol;hydrochloride
CID 54609947
2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770
(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]butan-1-ol
CID 171447656
9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine
CID 155175340
9-butan-2-yl-6-methylpurine
CID 166765034
dimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate
CID 142302789
[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 70904333
(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol
CID 121245886

Frequently Asked Questions

What is the IUPAC name of cyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol?
The IUPAC name of cyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol (CID 144766917) is cyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol.
What is the SMILES notation for cyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol?
The canonical SMILES for cyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol is CC.CF.COC(CO)CC(C)n1cnc2c(NI)ncnc21.OC1(O)CCCC1.
What is the InChIKey of cyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol?
The InChIKey is UMRZHCDFSARBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN5O2.C5H10O2.C2H6.CH3F/c1-7(3-8(4-18)19-2)17-6-15-9-10(16-12)13-5-14-11(9)17;6-5(7)3-1-2-4-5;2*1-2/h5-8,18H,3-4H2,1-2H3,(H,13,14,16);6-7H,1-4H2;1-2H3;1H3.
What are the key properties of cyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol?
cyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol has a molecular weight of 543.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane-1,1-diol;ethane;fluoromethane;4-[6-(iodoamino)purin-9-yl]-2-methoxypentan-1-ol is sourced from PubChem (CID 144766917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).