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

C17H19Cl2N5O2S — CID 45261539

IUPAC2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride
SMILESCl.Nc1ncnc2c(C3NC(CSc4ccc(Cl)cc4)C(O)C3O)c[nH]c12
InChIInChI=1S/C17H18ClN5O2S.ClH/c18-8-1-3-9(4-2-8)26-6-11-15(24)16(25)13(23-11)10-5-20-14-12(10)21-7-22-17(14)19;/h1-5,7,11,13,15-16,20,23-25H,6H2,(H2,19,21,22);1H
InChIKeyWHLOJQHIHRTXHI-UHFFFAOYSA-N
MW428.35 g/mol
LogP2.14
Rot. Bonds4

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

2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride (PubChem CID 45261539) has the molecular formula C17H19Cl2N5O2S and a molecular weight of 428.35 g/mol. Its IUPAC name is 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride
PubChem CID45261539
Molecular FormulaC17H19Cl2N5O2S
Molecular Weight428.35 g/mol
Exact Mass427.06
IUPAC Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride
SMILESCl.Nc1ncnc2c(C3NC(CSc4ccc(Cl)cc4)C(O)C3O)c[nH]c12
InChIInChI=1S/C17H18ClN5O2S.ClH/c18-8-1-3-9(4-2-8)26-6-11-15(24)16(25)13(23-11)10-5-20-14-12(10)21-7-22-17(14)19;/h1-5,7,11,13,15-16,20,23-25H,6H2,(H2,19,21,22);1H
InChIKeyWHLOJQHIHRTXHI-UHFFFAOYSA-N
XLogP2.14
TPSA120.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 52.14
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-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride?
The IUPAC name of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride (CID 45261539) is 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride.
What is the SMILES notation for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride?
The canonical SMILES for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride is Cl.Nc1ncnc2c(C3NC(CSc4ccc(Cl)cc4)C(O)C3O)c[nH]c12.
What is the InChIKey of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride?
The InChIKey is WHLOJQHIHRTXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2S.ClH/c18-8-1-3-9(4-2-8)26-6-11-15(24)16(25)13(23-11)10-5-20-14-12(10)21-7-22-17(14)19;/h1-5,7,11,13,15-16,20,23-25H,6H2,(H2,19,21,22);1H.
What are the key properties of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride?
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride has a molecular weight of 428.35 g/mol, XLogP of 2.14, 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-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride is sourced from PubChem (CID 45261539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).