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

C14H22ClN5O2S — CID 45261491

IUPAC2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride
SMILESCCCSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl
InChIInChI=1S/C14H21N5O2S.ClH/c1-2-3-22-5-8-12(20)13(21)10(19-8)7-4-16-11-9(7)17-6-18-14(11)15;/h4,6,8,10,12-13,16,19-21H,2-3,5H2,1H3,(H2,15,17,18);1H
InChIKeyUEPZRWWSDWFCLO-UHFFFAOYSA-N
MW359.88 g/mol
LogP0.84
Rot. Bonds5

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

2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride (PubChem CID 45261491) has the molecular formula C14H22ClN5O2S and a molecular weight of 359.88 g/mol. Its IUPAC name is 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride
PubChem CID45261491
Molecular FormulaC14H22ClN5O2S
Molecular Weight359.88 g/mol
Exact Mass359.12
IUPAC Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride
SMILESCCCSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl
InChIInChI=1S/C14H21N5O2S.ClH/c1-2-3-22-5-8-12(20)13(21)10(19-8)7-4-16-11-9(7)17-6-18-14(11)15;/h4,6,8,10,12-13,16,19-21H,2-3,5H2,1H3,(H2,15,17,18);1H
InChIKeyUEPZRWWSDWFCLO-UHFFFAOYSA-N
XLogP0.84
TPSA120.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(propylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
The IUPAC name of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride (CID 45261491) is 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride.
What is the SMILES notation for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
The canonical SMILES for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride is CCCSCC1NC(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-(propylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
The InChIKey is UEPZRWWSDWFCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S.ClH/c1-2-3-22-5-8-12(20)13(21)10(19-8)7-4-16-11-9(7)17-6-18-14(11)15;/h4,6,8,10,12-13,16,19-21H,2-3,5H2,1H3,(H2,15,17,18);1H.
What are the key properties of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride has a molecular weight of 359.88 g/mol, XLogP of 0.84, 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-(propylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride is sourced from PubChem (CID 45261491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).