(2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol

C13H17N5O3 — CID 154817090

IUPAC(2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol
SMILESOC[C@H]1OCC[C@H](Nc2nnnn2-c2ccccc2)[C@@H]1O
InChIInChI=1S/C13H17N5O3/c19-8-11-12(20)10(6-7-21-11)14-13-15-16-17-18(13)9-4-2-1-3-5-9/h1-5,10-12,19-20H,6-8H2,(H,14,15,17)/t10-,11+,12-/m0/s1
InChIKeySPHDLTGVKAKBHS-TUAOUCFPSA-N
MW291.31 g/mol
LogP-0.42
Rot. Bonds4

About (2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol

(2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol (PubChem CID 154817090) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol
PubChem CID154817090
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name(2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol
SMILESOC[C@H]1OCC[C@H](Nc2nnnn2-c2ccccc2)[C@@H]1O
InChIInChI=1S/C13H17N5O3/c19-8-11-12(20)10(6-7-21-11)14-13-15-16-17-18(13)9-4-2-1-3-5-9/h1-5,10-12,19-20H,6-8H2,(H,14,15,17)/t10-,11+,12-/m0/s1
InChIKeySPHDLTGVKAKBHS-TUAOUCFPSA-N
XLogP-0.42
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(1-phenyltetrazol-5-yl)amino]cyclohexyl]methanol
CID 106362209
N-(2-methyloxan-4-yl)-1-phenyltetrazol-5-amine
CID 103889207
N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-diphenylpyrazole-5-carboxamide
CID 154565232
1-N-methyl-4-N-(1-phenyltetrazol-5-yl)cyclohexane-1,4-diamine
CID 79110566
N-[(1R,2S)-2-methylcyclohexyl]-1-phenyltetrazol-5-amine
CID 9311708
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1-phenyltetrazol-5-amine
CID 11938976
N-[[(2S)-oxolan-2-yl]methyl]-1-phenyltetrazol-5-amine
CID 8001539
1-benzyl-N-(1-phenyltetrazol-5-yl)piperidin-1-ium-4-amine
CID 2561113
N-(1,1-dioxothiolan-3-yl)-1-phenyltetrazol-5-amine
CID 43078771
N-(3-methoxycyclobutyl)-1-phenyltetrazol-5-amine
CID 113428720
N-[[(3S)-oxolan-3-yl]methyl]-1-phenyltetrazol-5-amine
CID 93422505
2-(hydroxymethyl)-2-[(1-phenyltetrazol-5-yl)amino]propane-1,3-diol
CID 107849570

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol?
The IUPAC name of (2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol (CID 154817090) is (2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol.
What is the SMILES notation for (2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol?
The canonical SMILES for (2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol is OC[C@H]1OCC[C@H](Nc2nnnn2-c2ccccc2)[C@@H]1O.
What is the InChIKey of (2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol?
The InChIKey is SPHDLTGVKAKBHS-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H17N5O3/c19-8-11-12(20)10(6-7-21-11)14-13-15-16-17-18(13)9-4-2-1-3-5-9/h1-5,10-12,19-20H,6-8H2,(H,14,15,17)/t10-,11+,12-/m0/s1.
What are the key properties of (2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol?
(2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol has a molecular weight of 291.31 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-(hydroxymethyl)-4-[(1-phenyltetrazol-5-yl)amino]oxan-3-ol is sourced from PubChem (CID 154817090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).