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

C23H34N6O8 — CID 131740594

IUPAC4-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
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H13N5O4.C11H21NO4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12;1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16);7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t6-,8-,9-,12-;8-/m10/s1
InChIKeyIAXHYICMCLSEDE-PQKFDLHUSA-N
MW522.56 g/mol
LogP0.51
Rot. Bonds6

About 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

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 (PubChem CID 131740594) has the molecular formula C23H34N6O8 and a molecular weight of 522.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID131740594
Molecular FormulaC23H34N6O8
Molecular Weight522.56 g/mol
Exact Mass522.24
IUPAC Name4-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
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H13N5O4.C11H21NO4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12;1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16);7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t6-,8-,9-,12-;8-/m10/s1
InChIKeyIAXHYICMCLSEDE-PQKFDLHUSA-N
XLogP0.51
TPSA226.07 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 50.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

4-amino-7-[3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 14730259
(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 123180664
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-chloro-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 21140106
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 11724306
(2S,5S)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 89183706
4-amino-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 156597119
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118074001
6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 123486193
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.N#Cc1cn([C@@H]2O[C@H](CO)[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-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is IAXHYICMCLSEDE-PQKFDLHUSA-N. The full InChI is InChI=1S/C12H13N5O4.C11H21NO4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12;1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16);7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t6-,8-,9-,12-;8-/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 522.56 g/mol, XLogP of 0.51, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131740594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).