1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one

C13H16N4O5S — CID 46876058

IUPAC1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one
SMILESCC(=O)CSc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16N4O5S/c1-6(19)4-23-12-7-2-16-17(11(7)14-5-15-12)13-10(21)9(20)8(3-18)22-13/h2,5,8-10,13,18,20-21H,3-4H2,1H3/t8-,9-,10-,13?/m1/s1
InChIKeyRHKUHHYAKVTWQO-PNFNOFIGSA-N
MW340.36 g/mol
LogP-0.88
Rot. Bonds5

About 1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one

1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one (PubChem CID 46876058) has the molecular formula C13H16N4O5S and a molecular weight of 340.36 g/mol. Its IUPAC name is 1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one.

Molecular Properties

Compound Name1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one
PubChem CID46876058
Molecular FormulaC13H16N4O5S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC Name1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one
SMILESCC(=O)CSc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16N4O5S/c1-6(19)4-23-12-7-2-16-17(11(7)14-5-15-12)13-10(21)9(20)8(3-18)22-13/h2,5,8-10,13,18,20-21H,3-4H2,1H3/t8-,9-,10-,13?/m1/s1
InChIKeyRHKUHHYAKVTWQO-PNFNOFIGSA-N
XLogP-0.88
TPSA130.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol
CID 92527876
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-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 22295151
acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 23617674
(2R,3R,4S,5R)-2-(4,6-dichloropyrazolo[5,4-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 166124046
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 7076679
[(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 131885196
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate
CID 21118760
(2R,3S,4S,5R)-2-(6-aminosulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14503090
(2R,3R,4S,5R)-2-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23272960

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one?
The IUPAC name of 1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one (CID 46876058) is 1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one.
What is the SMILES notation for 1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one?
The canonical SMILES for 1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one is CC(=O)CSc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one?
The InChIKey is RHKUHHYAKVTWQO-PNFNOFIGSA-N. The full InChI is InChI=1S/C13H16N4O5S/c1-6(19)4-23-12-7-2-16-17(11(7)14-5-15-12)13-10(21)9(20)8(3-18)22-13/h2,5,8-10,13,18,20-21H,3-4H2,1H3/t8-,9-,10-,13?/m1/s1.
What are the key properties of 1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one?
1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one has a molecular weight of 340.36 g/mol, XLogP of -0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropan-2-one is sourced from PubChem (CID 46876058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).