(2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol

C31H31N5O4 — CID 140674095

IUPAC(2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c([C@@H]3O[C@H](COCc4ccccc4)[C@](O)(Cc4ccccc4)[C@]3(O)Cc3ccccc3)cnn12
InChIInChI=1S/C31H31N5O4/c32-29-34-21-33-28-25(18-35-36(28)29)27-31(38,17-23-12-6-2-7-13-23)30(37,16-22-10-4-1-5-11-22)26(40-27)20-39-19-24-14-8-3-9-15-24/h1-15,18,21,26-27,37-38H,16-17,19-20H2,(H2,32,33,34)/t26-,27+,30-,31+/m1/s1
InChIKeyQTODKUKYWZRGBN-FSRIWSFDSA-N
MW537.62 g/mol
LogP3.31
Rot. Bonds9

About (2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol (PubChem CID 140674095) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol
PubChem CID140674095
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Name(2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c([C@@H]3O[C@H](COCc4ccccc4)[C@](O)(Cc4ccccc4)[C@]3(O)Cc3ccccc3)cnn12
InChIInChI=1S/C31H31N5O4/c32-29-34-21-33-28-25(18-35-36(28)29)27-31(38,17-23-12-6-2-7-13-23)30(37,16-22-10-4-1-5-11-22)26(40-27)20-39-19-24-14-8-3-9-15-24/h1-15,18,21,26-27,37-38H,16-17,19-20H2,(H2,32,33,34)/t26-,27+,30-,31+/m1/s1
InChIKeyQTODKUKYWZRGBN-FSRIWSFDSA-N
XLogP3.31
TPSA128.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde
CID 159654343
(3R,4S,5R)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-2,3,4-triol
CID 141224072
(2S,3R,4R,5R)-3,4-dibenzyl-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 141184426
(3R,4R,5R,6R)-3-amino-2,4,5-tribenzyl-6-(phenylmethoxymethyl)oxane-2,4,5-triol;hydrochloride
CID 174679764
[(3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 118409937
(2R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 175943674
propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123786986
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 25260175
(1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol
CID 67906619
(3R,4S,5R,6R)-3,4-dibenzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol
CID 18664957
4-chloro-7-[(2R,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine
CID 144588953
(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 165408602

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol (CID 140674095) is (2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol is Nc1ncnc2c([C@@H]3O[C@H](COCc4ccccc4)[C@](O)(Cc4ccccc4)[C@]3(O)Cc3ccccc3)cnn12.
What is the InChIKey of (2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol?
The InChIKey is QTODKUKYWZRGBN-FSRIWSFDSA-N. The full InChI is InChI=1S/C31H31N5O4/c32-29-34-21-33-28-25(18-35-36(28)29)27-31(38,17-23-12-6-2-7-13-23)30(37,16-22-10-4-1-5-11-22)26(40-27)20-39-19-24-14-8-3-9-15-24/h1-15,18,21,26-27,37-38H,16-17,19-20H2,(H2,32,33,34)/t26-,27+,30-,31+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol has a molecular weight of 537.62 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 140674095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).