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

C11H16ClN5O3 — CID 69211190

IUPAC(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride
SMILESCl.Nc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C11H15N5O3.ClH/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7;/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15);1H/t5-,7+,9-,10+;/m1./s1
InChIKeyPCCHVYNGFMEGIG-QPAIBFMUSA-N
MW301.73 g/mol
LogP-1.31
Rot. Bonds2

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

(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride (PubChem CID 69211190) has the molecular formula C11H16ClN5O3 and a molecular weight of 301.73 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride
PubChem CID69211190
Molecular FormulaC11H16ClN5O3
Molecular Weight301.73 g/mol
Exact Mass301.09
IUPAC Name(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride
SMILESCl.Nc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C11H15N5O3.ClH/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7;/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15);1H/t5-,7+,9-,10+;/m1./s1
InChIKeyPCCHVYNGFMEGIG-QPAIBFMUSA-N
XLogP-1.31
TPSA140.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.73
LogP ≤ 5-1.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride?
The IUPAC name of (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride (CID 69211190) is (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride.
What is the SMILES notation for (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride?
The canonical SMILES for (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride is Cl.Nc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12.
What is the InChIKey of (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride?
The InChIKey is PCCHVYNGFMEGIG-QPAIBFMUSA-N. The full InChI is InChI=1S/C11H15N5O3.ClH/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7;/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15);1H/t5-,7+,9-,10+;/m1./s1.
What are the key properties of (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride?
(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride has a molecular weight of 301.73 g/mol, XLogP of -1.31, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride is sourced from PubChem (CID 69211190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).