4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C13H12N6O3S — CID 11724306

IUPAC4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1cn([C@@H]2O[C@H](CN=C=S)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C13H12N6O3S/c14-1-6-3-19(12-8(6)11(15)17-4-18-12)13-10(21)9(20)7(22-13)2-16-5-23/h3-4,7,9-10,13,20-21H,2H2,(H2,15,17,18)/t7-,9-,10-,13-/m1/s1
InChIKeyWMTRHHBTDGDFPM-QYVSTXNMSA-N
MW332.35 g/mol
LogP-0.39
Rot. Bonds3

About 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 11724306) has the molecular formula C13H12N6O3S and a molecular weight of 332.35 g/mol. Its IUPAC name is 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID11724306
Molecular FormulaC13H12N6O3S
Molecular Weight332.35 g/mol
Exact Mass332.07
IUPAC Name4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1cn([C@@H]2O[C@H](CN=C=S)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C13H12N6O3S/c14-1-6-3-19(12-8(6)11(15)17-4-18-12)13-10(21)9(20)7(22-13)2-16-5-23/h3-4,7,9-10,13,20-21H,2H2,(H2,15,17,18)/t7-,9-,10-,13-/m1/s1
InChIKeyWMTRHHBTDGDFPM-QYVSTXNMSA-N
XLogP-0.39
TPSA142.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 46875904
[(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 52940215
4-amino-7-[3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 14730259
4-chloro-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 21140106
(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 123180664
[(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate
CID 67534208
(2R,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(azidomethyl)oxolane-3,4-diol
CID 10835751
4-amino-7-[(1R)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 163865649
4-amino-7-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 53463477
(2R,3R,4S,5S)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(aminomethyl)oxolane-3,4-diol
CID 10949191
(2S,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(aminomethyl)oxolane-3,4-diol
CID 53252934
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 131740594

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 11724306) is 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1cn([C@@H]2O[C@H](CN=C=S)[C@@H](O)[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is WMTRHHBTDGDFPM-QYVSTXNMSA-N. The full InChI is InChI=1S/C13H12N6O3S/c14-1-6-3-19(12-8(6)11(15)17-4-18-12)13-10(21)9(20)7(22-13)2-16-5-23/h3-4,7,9-10,13,20-21H,2H2,(H2,15,17,18)/t7-,9-,10-,13-/m1/s1.
What are the key properties of 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 332.35 g/mol, XLogP of -0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 11724306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).