(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol

C13H18N4O5 — CID 175538198

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol
SMILESCc1[nH]nc(-c2ccn[nH]2)c1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H18N4O5/c1-5-8(9(17-15-5)6-2-3-14-16-6)13-12(21)11(20)10(19)7(4-18)22-13/h2-3,7,10-13,18-21H,4H2,1H3,(H,14,16)(H,15,17)/t7-,10-,11+,12-,13?/m1/s1
InChIKeyHCFVPFSIOFNEOB-DDSNRORXSA-N
MW310.31 g/mol
LogP-1.38
Rot. Bonds3

About (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol

(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol (PubChem CID 175538198) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol
PubChem CID175538198
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol
SMILESCc1[nH]nc(-c2ccn[nH]2)c1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H18N4O5/c1-5-8(9(17-15-5)6-2-3-14-16-6)13-12(21)11(20)10(19)7(4-18)22-13/h2-3,7,10-13,18-21H,4H2,1H3,(H,14,16)(H,15,17)/t7-,10-,11+,12-,13?/m1/s1
InChIKeyHCFVPFSIOFNEOB-DDSNRORXSA-N
XLogP-1.38
TPSA147.51 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.31
LogP ≤ 5-1.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,5R)-2-(hydroxymethyl)-5-[3-(1H-pyrazol-5-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol
CID 70885247
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-methyl-1H-imidazol-5-yl)oxolane-3,4-diol
CID 135522006
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidin-2-one
CID 118005028
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol
CID 176753109
5-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrazin-2-one
CID 118005201
4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one
CID 135993856
2-(2,6-dihydroxy-4-phenylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5324504
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(7-imino-4-methyl-2H-pyrazolo[4,3-d]pyrimidin-3-yl)oxolane-3,4-diol
CID 135412760
5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135011179

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol (CID 175538198) is (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol is Cc1[nH]nc(-c2ccn[nH]2)c1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol?
The InChIKey is HCFVPFSIOFNEOB-DDSNRORXSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-5-8(9(17-15-5)6-2-3-14-16-6)13-12(21)11(20)10(19)7(4-18)22-13/h2-3,7,10-13,18-21H,4H2,1H3,(H,14,16)(H,15,17)/t7-,10-,11+,12-,13?/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol has a molecular weight of 310.31 g/mol, XLogP of -1.38, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-6-[5-methyl-3-(1H-pyrazol-5-yl)-1H-pyrazol-4-yl]oxane-3,4,5-triol is sourced from PubChem (CID 175538198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).