7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride

C11H15ClN4O3S — CID 45261625

IUPAC7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride
SMILESCl.OC[C@H]1N[C@@H](c2c[nH]c3c(=S)nc[nH]c23)C(O)[C@H]1O
InChIInChI=1S/C11H14N4O3S.ClH/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19;/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19);1H/t5-,7+,9+,10?;/m1./s1
InChIKeyIJJVSQMGNKNUPI-XIDHWBNDSA-N
MW318.79 g/mol
LogP-0.23
Rot. Bonds2

About 7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride

7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride (PubChem CID 45261625) has the molecular formula C11H15ClN4O3S and a molecular weight of 318.79 g/mol. Its IUPAC name is 7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride.

Molecular Properties

Compound Name7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride
PubChem CID45261625
Molecular FormulaC11H15ClN4O3S
Molecular Weight318.79 g/mol
Exact Mass318.06
IUPAC Name7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride
SMILESCl.OC[C@H]1N[C@@H](c2c[nH]c3c(=S)nc[nH]c23)C(O)[C@H]1O
InChIInChI=1S/C11H14N4O3S.ClH/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19;/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19);1H/t5-,7+,9+,10?;/m1./s1
InChIKeyIJJVSQMGNKNUPI-XIDHWBNDSA-N
XLogP-0.23
TPSA117.19 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.79
LogP ≤ 5-0.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride?
The IUPAC name of 7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride (CID 45261625) is 7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride.
What is the SMILES notation for 7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride?
The canonical SMILES for 7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride is Cl.OC[C@H]1N[C@@H](c2c[nH]c3c(=S)nc[nH]c23)C(O)[C@H]1O.
What is the InChIKey of 7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride?
The InChIKey is IJJVSQMGNKNUPI-XIDHWBNDSA-N. The full InChI is InChI=1S/C11H14N4O3S.ClH/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19;/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19);1H/t5-,7+,9+,10?;/m1./s1.
What are the key properties of 7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride?
7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride has a molecular weight of 318.79 g/mol, XLogP of -0.23, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride is sourced from PubChem (CID 45261625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).