1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione

C11H14N4O4S — CID 135856005

IUPAC1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nc(=S)c2cnn(C3OC(CO)C(O)C3O)c2[nH]1
InChIInChI=1S/C11H14N4O4S/c1-4-13-9-5(10(20)14-4)2-12-15(9)11-8(18)7(17)6(3-16)19-11/h2,6-8,11,16-18H,3H2,1H3,(H,13,14,20)
InChIKeyHVMCGQJTVDFXOS-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.59
Rot. Bonds2

About 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 135856005) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
PubChem CID135856005
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nc(=S)c2cnn(C3OC(CO)C(O)C3O)c2[nH]1
InChIInChI=1S/C11H14N4O4S/c1-4-13-9-5(10(20)14-4)2-12-15(9)11-8(18)7(17)6(3-16)19-11/h2,6-8,11,16-18H,3H2,1H3,(H,13,14,20)
InChIKeyHVMCGQJTVDFXOS-UHFFFAOYSA-N
XLogP-0.59
TPSA116.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135415643
(2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 166124046
2-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 7200516
2-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 171699369
2-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 57211261
acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 23617674
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxyamino)-1,2,4-triazin-3-one
CID 137221145
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135407110
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136663942
(2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167163196
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-6-methyl-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-7-one
CID 144823641
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-7-one
CID 123898807

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione (CID 135856005) is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione.
What is the SMILES notation for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The canonical SMILES for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione is Cc1nc(=S)c2cnn(C3OC(CO)C(O)C3O)c2[nH]1.
What is the InChIKey of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The InChIKey is HVMCGQJTVDFXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-4-13-9-5(10(20)14-4)2-12-15(9)11-8(18)7(17)6(3-16)19-11/h2,6-8,11,16-18H,3H2,1H3,(H,13,14,20).
What are the key properties of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 298.32 g/mol, XLogP of -0.59, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 135856005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).