2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C18H19N3O4S — CID 14221926

IUPAC2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1OC(n2ccc3c(SC4C=CC=CC=C4)ncnc32)C(O)C1O
InChIInChI=1S/C18H19N3O4S/c22-9-13-14(23)15(24)18(25-13)21-8-7-12-16(21)19-10-20-17(12)26-11-5-3-1-2-4-6-11/h1-8,10-11,13-15,18,22-24H,9H2
InChIKeyKDRGLBRIXDISBC-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.19
Rot. Bonds4

About 2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 14221926) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID14221926
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1OC(n2ccc3c(SC4C=CC=CC=C4)ncnc32)C(O)C1O
InChIInChI=1S/C18H19N3O4S/c22-9-13-14(23)15(24)18(25-13)21-8-7-12-16(21)19-10-20-17(12)26-11-5-3-1-2-4-6-11/h1-8,10-11,13-15,18,22-24H,9H2
InChIKeyKDRGLBRIXDISBC-UHFFFAOYSA-N
XLogP1.19
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(3R,4S,5R)-2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875308
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
(3R,4S,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 86576506
(2S,3S,4S,5S)-2-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 92534365
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 177297084
(2R,3S,5R)-2-(4-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 122412970
(2R,3R,4S,5R)-2-(4-cyclopentylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 156832552
(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940152
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
CID 142650218
(2R,3S,4S)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
CID 70508300
(2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 5270503

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 14221926) is 2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OCC1OC(n2ccc3c(SC4C=CC=CC=C4)ncnc32)C(O)C1O.
What is the InChIKey of 2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is KDRGLBRIXDISBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c22-9-13-14(23)15(24)18(25-13)21-8-7-12-16(21)19-10-20-17(12)26-11-5-3-1-2-4-6-11/h1-8,10-11,13-15,18,22-24H,9H2.
What are the key properties of 2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 373.43 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 14221926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).