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

C11H13N3O4S — CID 23253156

IUPAC7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione
SMILESOC[C@H]1O[C@@H](c2c[nH]c3c(=S)nc[nH]c23)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H13N3O4S/c15-2-5-8(16)9(17)10(18-5)4-1-12-7-6(4)13-3-14-11(7)19/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,19)/t5-,8-,9-,10+/m1/s1
InChIKeyGJIHTAYLSOPBHN-KBHCAIDQSA-N
MW283.31 g/mol
LogP-0.23
Rot. Bonds2

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

7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione (PubChem CID 23253156) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione.

Molecular Properties

Compound Name7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione
PubChem CID23253156
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione
SMILESOC[C@H]1O[C@@H](c2c[nH]c3c(=S)nc[nH]c23)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H13N3O4S/c15-2-5-8(16)9(17)10(18-5)4-1-12-7-6(4)13-3-14-11(7)19/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,19)/t5-,8-,9-,10+/m1/s1
InChIKeyGJIHTAYLSOPBHN-KBHCAIDQSA-N
XLogP-0.23
TPSA114.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135483765
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione
CID 11722336
7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione;hydrochloride
CID 45261625
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 95162594
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135463452
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-methyl-1H-imidazol-5-yl)oxolane-3,4-diol
CID 135522006
3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 70385978
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 66795639
(2S,3R,4S,5S)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54431924
2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione
CID 169423588
(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 5274102
2-(hydroxymethyl)-5-pyrimidin-5-yloxolane-3,4-diol
CID 20513127

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione?
The IUPAC name of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione (CID 23253156) is 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione.
What is the SMILES notation for 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione?
The canonical SMILES for 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione is OC[C@H]1O[C@@H](c2c[nH]c3c(=S)nc[nH]c23)[C@H](O)[C@@H]1O.
What is the InChIKey of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione?
The InChIKey is GJIHTAYLSOPBHN-KBHCAIDQSA-N. The full InChI is InChI=1S/C11H13N3O4S/c15-2-5-8(16)9(17)10(18-5)4-1-12-7-6(4)13-3-14-11(7)19/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,19)/t5-,8-,9-,10+/m1/s1.
What are the key properties of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione?
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione has a molecular weight of 283.31 g/mol, XLogP of -0.23, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione is sourced from PubChem (CID 23253156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).