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

C12H17N5O2S — CID 23388831

IUPAC2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol
SMILESCSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O
InChIInChI=1S/C12H17N5O2S/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)
InChIKeyPLIGEAXYYNDCDB-UHFFFAOYSA-N
MW295.37 g/mol
LogP-0.36
Rot. Bonds3

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

2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol (PubChem CID 23388831) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol
PubChem CID23388831
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol
SMILESCSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O
InChIInChI=1S/C12H17N5O2S/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)
InChIKeyPLIGEAXYYNDCDB-UHFFFAOYSA-N
XLogP-0.36
TPSA120.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 5-0.36
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?
The IUPAC name of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol (CID 23388831) is 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol?
The canonical SMILES for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol is CSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.
What is the InChIKey of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol?
The InChIKey is PLIGEAXYYNDCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/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).
What are the key properties of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol?
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol has a molecular weight of 295.37 g/mol, XLogP of -0.36, 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 is sourced from PubChem (CID 23388831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).