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

C12H13N5O3 — CID 46875904

IUPAC4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESC[C@H]1OC(n2cc(C#N)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13N5O3/c1-5-8(18)9(19)12(20-5)17-3-6(2-13)7-10(14)15-4-16-11(7)17/h3-5,8-9,12,18-19H,1H3,(H2,14,15,16)/t5-,8-,9-,12?/m1/s1
InChIKeyFONCIRHYMMLGTI-BIOSCVOMSA-N
MW275.27 g/mol
LogP-0.48
Rot. Bonds1

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

4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 46875904) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID46875904
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESC[C@H]1OC(n2cc(C#N)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13N5O3/c1-5-8(18)9(19)12(20-5)17-3-6(2-13)7-10(14)15-4-16-11(7)17/h3-5,8-9,12,18-19H,1H3,(H2,14,15,16)/t5-,8-,9-,12?/m1/s1
InChIKeyFONCIRHYMMLGTI-BIOSCVOMSA-N
XLogP-0.48
TPSA130.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 11724306
4-amino-7-[3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 14730259
[(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-(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,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-[(1R)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 163865649
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
[(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
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
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,4R,5R)-2-(4-amino-5-hexa-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-ol
CID 59267107

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 46875904) is 4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is C[C@H]1OC(n2cc(C#N)c3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is FONCIRHYMMLGTI-BIOSCVOMSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-5-8(18)9(19)12(20-5)17-3-6(2-13)7-10(14)15-4-16-11(7)17/h3-5,8-9,12,18-19H,1H3,(H2,14,15,16)/t5-,8-,9-,12?/m1/s1.
What are the key properties of 4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 275.27 g/mol, XLogP of -0.48, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 46875904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).