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

C11H15ClN4O4 — CID 5351324

IUPAC2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
SMILESCl.Nc1ncnc2c(C3OC(CO)C(O)C3O)c[nH]c12
InChIInChI=1S/C11H14N4O4.ClH/c12-11-7-6(14-3-15-11)4(1-13-7)10-9(18)8(17)5(2-16)19-10;/h1,3,5,8-10,13,16-18H,2H2,(H2,12,14,15);1H
InChIKeyABQJRAXGQPSYFZ-UHFFFAOYSA-N
MW302.72 g/mol
LogP-0.88
Rot. Bonds2

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

2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride (PubChem CID 5351324) has the molecular formula C11H15ClN4O4 and a molecular weight of 302.72 g/mol. Its IUPAC name is 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride.

Molecular Properties

Compound Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
PubChem CID5351324
Molecular FormulaC11H15ClN4O4
Molecular Weight302.72 g/mol
Exact Mass302.08
IUPAC Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
SMILESCl.Nc1ncnc2c(C3OC(CO)C(O)C3O)c[nH]c12
InChIInChI=1S/C11H14N4O4.ClH/c12-11-7-6(14-3-15-11)4(1-13-7)10-9(18)8(17)5(2-16)19-10;/h1,3,5,8-10,13,16-18H,2H2,(H2,12,14,15);1H
InChIKeyABQJRAXGQPSYFZ-UHFFFAOYSA-N
XLogP-0.88
TPSA137.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 5-0.88
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-(hydroxymethyl)oxolane-3,4-diol;hydrochloride?
The IUPAC name of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride (CID 5351324) is 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride.
What is the SMILES notation for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride?
The canonical SMILES for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride is Cl.Nc1ncnc2c(C3OC(CO)C(O)C3O)c[nH]c12.
What is the InChIKey of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride?
The InChIKey is ABQJRAXGQPSYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4.ClH/c12-11-7-6(14-3-15-11)4(1-13-7)10-9(18)8(17)5(2-16)19-10;/h1,3,5,8-10,13,16-18H,2H2,(H2,12,14,15);1H.
What are the key properties of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride?
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride has a molecular weight of 302.72 g/mol, XLogP of -0.88, 2 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-(hydroxymethyl)oxolane-3,4-diol;hydrochloride is sourced from PubChem (CID 5351324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).