2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride

C13H20ClN5O2S — CID 45261550

IUPAC2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride
SMILESCCSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl
InChIInChI=1S/C13H19N5O2S.ClH/c1-2-21-4-7-11(19)12(20)9(18-7)6-3-15-10-8(6)16-5-17-13(10)14;/h3,5,7,9,11-12,15,18-20H,2,4H2,1H3,(H2,14,16,17);1H
InChIKeyXJZAUBHVIDJLLS-UHFFFAOYSA-N
MW345.86 g/mol
LogP0.45
Rot. Bonds4

About 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride

2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride (PubChem CID 45261550) has the molecular formula C13H20ClN5O2S and a molecular weight of 345.86 g/mol. Its IUPAC name is 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride
PubChem CID45261550
Molecular FormulaC13H20ClN5O2S
Molecular Weight345.86 g/mol
Exact Mass345.10
IUPAC Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride
SMILESCCSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl
InChIInChI=1S/C13H19N5O2S.ClH/c1-2-21-4-7-11(19)12(20)9(18-7)6-3-15-10-8(6)16-5-17-13(10)14;/h3,5,7,9,11-12,15,18-20H,2,4H2,1H3,(H2,14,16,17);1H
InChIKeyXJZAUBHVIDJLLS-UHFFFAOYSA-N
XLogP0.45
TPSA120.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
The IUPAC name of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride (CID 45261550) is 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride.
What is the SMILES notation for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
The canonical SMILES for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride is CCSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl.
What is the InChIKey of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
The InChIKey is XJZAUBHVIDJLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S.ClH/c1-2-21-4-7-11(19)12(20)9(18-7)6-3-15-10-8(6)16-5-17-13(10)14;/h3,5,7,9,11-12,15,18-20H,2,4H2,1H3,(H2,14,16,17);1H.
What are the key properties of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride has a molecular weight of 345.86 g/mol, XLogP of 0.45, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride is sourced from PubChem (CID 45261550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).