3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione

C12H17N3O4S — CID 123697380

IUPAC3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCC1=CNC2NC(=S)N(C3OC(CO)C(O)C3O)C=C12
InChIInChI=1S/C12H17N3O4S/c1-5-2-13-10-6(5)3-15(12(20)14-10)11-9(18)8(17)7(4-16)19-11/h2-3,7-11,13,16-18H,4H2,1H3,(H,14,20)
InChIKeyUDUPVTAGXXCFFE-UHFFFAOYSA-N
MW299.35 g/mol
LogP-1.67
Rot. Bonds2

About 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 123697380) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID123697380
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCC1=CNC2NC(=S)N(C3OC(CO)C(O)C3O)C=C12
InChIInChI=1S/C12H17N3O4S/c1-5-2-13-10-6(5)3-15(12(20)14-10)11-9(18)8(17)7(4-16)19-11/h2-3,7-11,13,16-18H,4H2,1H3,(H,14,20)
InChIKeyUDUPVTAGXXCFFE-UHFFFAOYSA-N
XLogP-1.67
TPSA97.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-1.67
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

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 123937396
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 123571026
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 71594712
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 10924191
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one
CID 118725228
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione
CID 72988405
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 126968586
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 4021269
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol
CID 134246897
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 57194555
(6S)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydrazinyl-1,6-dihydropyrimidin-2-one
CID 97299294
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 46500308

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione (CID 123697380) is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione is CC1=CNC2NC(=S)N(C3OC(CO)C(O)C3O)C=C12.
What is the InChIKey of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is UDUPVTAGXXCFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-5-2-13-10-6(5)3-15(12(20)14-10)11-9(18)8(17)7(4-16)19-11/h2-3,7-11,13,16-18H,4H2,1H3,(H,14,20).
What are the key properties of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione?
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 299.35 g/mol, XLogP of -1.67, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 123697380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).