7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C14H22N4O2S — CID 159061078

IUPAC7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNCCCSCC(CO)CCc1c[nH]c2c(=O)[nH]cnc12
InChIInChI=1S/C14H22N4O2S/c15-4-1-5-21-8-10(7-19)2-3-11-6-16-13-12(11)17-9-18-14(13)20/h6,9-10,16,19H,1-5,7-8,15H2,(H,17,18,20)
InChIKeyILOJXSMZILXGCX-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.87
Rot. Bonds9

About 7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 159061078) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID159061078
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNCCCSCC(CO)CCc1c[nH]c2c(=O)[nH]cnc12
InChIInChI=1S/C14H22N4O2S/c15-4-1-5-21-8-10(7-19)2-3-11-6-16-13-12(11)17-9-18-14(13)20/h6,9-10,16,19H,1-5,7-8,15H2,(H,17,18,20)
InChIKeyILOJXSMZILXGCX-UHFFFAOYSA-N
XLogP0.87
TPSA107.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol
CID 143639833
7-[(3-hydroxypropylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
CID 135858804
7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135858823
7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135981856
7-[[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135723761
7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600937
7-(3-hydroxypropoxymethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135408954
7-[[[(2R)-1-hydroxybutan-2-yl]-methylamino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600946
7-[[[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135981877
7-(butylaminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600944
3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 137028587
7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135783312

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 159061078) is 7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is NCCCSCC(CO)CCc1c[nH]c2c(=O)[nH]cnc12.
What is the InChIKey of 7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is ILOJXSMZILXGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c15-4-1-5-21-8-10(7-19)2-3-11-6-16-13-12(11)17-9-18-14(13)20/h6,9-10,16,19H,1-5,7-8,15H2,(H,17,18,20).
What are the key properties of 7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 310.42 g/mol, XLogP of 0.87, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-aminopropylsulfanylmethyl)-4-hydroxybutyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 159061078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).