4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile

C16H15N5O4S — CID 57397914

IUPAC4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccs2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIInChI=1S/C16H15N5O4S/c17-4-7-10-14(18)19-6-20-15(10)21(11(7)9-2-1-3-26-9)16-13(24)12(23)8(5-22)25-16/h1-3,6,8,12-13,16,22-24H,5H2,(H2,18,19,20)/t8-,12+,13-,16-/m0/s1
InChIKeyLICJTUNARIJHIA-IHSDMGMISA-N
MW373.39 g/mol
LogP0.23
Rot. Bonds3

About 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 57397914) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID57397914
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccs2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIInChI=1S/C16H15N5O4S/c17-4-7-10-14(18)19-6-20-15(10)21(11(7)9-2-1-3-26-9)16-13(24)12(23)8(5-22)25-16/h1-3,6,8,12-13,16,22-24H,5H2,(H2,18,19,20)/t8-,12+,13-,16-/m0/s1
InChIKeyLICJTUNARIJHIA-IHSDMGMISA-N
XLogP0.23
TPSA150.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 57397866
4-amino-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 54764933
4-amino-6-(4-bromophenyl)-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57401304
(2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71770929
4-amino-6-bromo-7-[(3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 175676514
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 46874991
2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75292930
2-sulfanylidene-4-thiophen-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile
CID 10624647
(2S,3R,4S,5S)-2-[6-amino-8-[2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163008748
(2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 40806837
(2R,3R,4S,5R)-2-[13-amino-3,5-bis(methylsulfanyl)-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 131884330
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 57397914) is 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c(-c2cccs2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12.
What is the InChIKey of 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is LICJTUNARIJHIA-IHSDMGMISA-N. The full InChI is InChI=1S/C16H15N5O4S/c17-4-7-10-14(18)19-6-20-15(10)21(11(7)9-2-1-3-26-9)16-13(24)12(23)8(5-22)25-16/h1-3,6,8,12-13,16,22-24H,5H2,(H2,18,19,20)/t8-,12+,13-,16-/m0/s1.
What are the key properties of 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 373.39 g/mol, XLogP of 0.23, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 57397914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).