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

C12H18ClN5O2S — CID 45264876

IUPAC2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride
SMILESCSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl
InChIInChI=1S/C12H17N5O2S.ClH/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13;/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16);1H
InChIKeyDEDLSMPMUNDIQB-UHFFFAOYSA-N
MW331.83 g/mol
LogP0.06
Rot. Bonds3

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

2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride (PubChem CID 45264876) has the molecular formula C12H18ClN5O2S and a molecular weight of 331.83 g/mol. Its IUPAC name is 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride
PubChem CID45264876
Molecular FormulaC12H18ClN5O2S
Molecular Weight331.83 g/mol
Exact Mass331.09
IUPAC Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride
SMILESCSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl
InChIInChI=1S/C12H17N5O2S.ClH/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13;/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16);1H
InChIKeyDEDLSMPMUNDIQB-UHFFFAOYSA-N
XLogP0.06
TPSA120.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 50.06
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-(methylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
The IUPAC name of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride (CID 45264876) is 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride.
What is the SMILES notation for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
The canonical SMILES for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride is CSCC1NC(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-(methylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
The InChIKey is DEDLSMPMUNDIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S.ClH/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13;/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16);1H.
What are the key properties of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride?
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride has a molecular weight of 331.83 g/mol, XLogP of 0.06, 3 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-(methylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride is sourced from PubChem (CID 45264876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).