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

C18H22ClN5O2S — CID 45261513

IUPAC2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride
SMILESCl.Nc1ncnc2c(C3NC(CSCc4ccccc4)C(O)C3O)c[nH]c12
InChIInChI=1S/C18H21N5O2S.ClH/c19-18-15-13(21-9-22-18)11(6-20-15)14-17(25)16(24)12(23-14)8-26-7-10-4-2-1-3-5-10;/h1-6,9,12,14,16-17,20,23-25H,7-8H2,(H2,19,21,22);1H
InChIKeyXBIQOMOTRJTKEH-UHFFFAOYSA-N
MW407.93 g/mol
LogP1.63
Rot. Bonds5

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

2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride (PubChem CID 45261513) has the molecular formula C18H22ClN5O2S and a molecular weight of 407.93 g/mol. Its IUPAC name is 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride
PubChem CID45261513
Molecular FormulaC18H22ClN5O2S
Molecular Weight407.93 g/mol
Exact Mass407.12
IUPAC Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride
SMILESCl.Nc1ncnc2c(C3NC(CSCc4ccccc4)C(O)C3O)c[nH]c12
InChIInChI=1S/C18H21N5O2S.ClH/c19-18-15-13(21-9-22-18)11(6-20-15)14-17(25)16(24)12(23-14)8-26-7-10-4-2-1-3-5-10;/h1-6,9,12,14,16-17,20,23-25H,7-8H2,(H2,19,21,22);1H
InChIKeyXBIQOMOTRJTKEH-UHFFFAOYSA-N
XLogP1.63
TPSA120.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

Galidesivir
CID 10445549
(3R,4S)-1-((4-amino-5H-pyrrolo(3,2-d)pyrimidin-7-yl)methyl)-4-((benzylsulfanyl)methyl)pyrrolidin-3-ol
CID 10067695
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
CID 11393519
(1S)-1-(9-Deazaadenin-9-yl)-1,4-dideoxy-1,4-imino-5-methylthio-D-ribitol
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ImmA-pClPh
CID 10216037
ImmA-Bn
CID 21044336
DADMe-ImmA-Bn
CID 44398711
ImmA-Et
CID 21044338
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride
CID 45261539
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride
CID 45261550
(2R,3R,4S,5R)-2-(2-(2-(1H-indol-3-yl)ethoxy)-6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16203429
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol
CID 23388831

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
The IUPAC name of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride (CID 45261513) is 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride.
What is the SMILES notation for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
The canonical SMILES for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride is Cl.Nc1ncnc2c(C3NC(CSCc4ccccc4)C(O)C3O)c[nH]c12.
What is the InChIKey of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
The InChIKey is XBIQOMOTRJTKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S.ClH/c19-18-15-13(21-9-22-18)11(6-20-15)14-17(25)16(24)12(23-14)8-26-7-10-4-2-1-3-5-10;/h1-6,9,12,14,16-17,20,23-25H,7-8H2,(H2,19,21,22);1H.
What are the key properties of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride has a molecular weight of 407.93 g/mol, XLogP of 1.63, 5 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-(benzylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride is sourced from PubChem (CID 45261513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).