(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol

C11H14N4O4S — CID 92527876

IUPAC(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol
SMILESCSc1ncnc2cnn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c12
InChIInChI=1S/C11H14N4O4S/c1-20-10-7-5(12-4-13-10)2-14-15(7)11-9(18)8(17)6(3-16)19-11/h2,4,6,8-9,11,16-18H,3H2,1H3/t6-,8-,9+,11+/m1/s1
InChIKeyUDVOKMRDBBWTTQ-CNABLZDZSA-N
MW298.32 g/mol
LogP-0.84
Rot. Bonds3

About (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol

(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol (PubChem CID 92527876) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol
PubChem CID92527876
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol
SMILESCSc1ncnc2cnn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c12
InChIInChI=1S/C11H14N4O4S/c1-20-10-7-5(12-4-13-10)2-14-15(7)11-9(18)8(17)6(3-16)19-11/h2,4,6,8-9,11,16-18H,3H2,1H3/t6-,8-,9+,11+/m1/s1
InChIKeyUDVOKMRDBBWTTQ-CNABLZDZSA-N
XLogP-0.84
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R)-2-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23272960
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 7076679
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate
CID 21118760
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
(2R,3R,4S,5R)-2-[6,8-bis(methylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57292200
(2R,3S,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54319225
2-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 7200516
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxyamino)-1,2,4-triazin-3-one
CID 137221145
2-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 57211261
2-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 171699369
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,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one
CID 171762986

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol (CID 92527876) is (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol is CSc1ncnc2cnn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c12.
What is the InChIKey of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol?
The InChIKey is UDVOKMRDBBWTTQ-CNABLZDZSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-20-10-7-5(12-4-13-10)2-14-15(7)11-9(18)8(17)6(3-16)19-11/h2,4,6,8-9,11,16-18H,3H2,1H3/t6-,8-,9+,11+/m1/s1.
What are the key properties of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol?
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol has a molecular weight of 298.32 g/mol, XLogP of -0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(7-methylsulfanylpyrazolo[4,5-d]pyrimidin-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 92527876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).