5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine

C26H36N8O4S2 — CID 90920522

IUPAC5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCC1OC(n2ccc3c(SC)nc(N)nc32)CC1C.CSc1nc(N)nc2c1ccn2C1CC(O)C(CO)O1
InChIInChI=1S/C14H20N4OS.C12H16N4O3S/c1-4-10-8(2)7-11(19-10)18-6-5-9-12(18)16-14(15)17-13(9)20-3;1-20-11-6-2-3-16(10(6)14-12(13)15-11)9-4-7(18)8(5-17)19-9/h5-6,8,10-11H,4,7H2,1-3H3,(H2,15,16,17);2-3,7-9,17-18H,4-5H2,1H3,(H2,13,14,15)
InChIKeyXXNOQOWQSARYTQ-UHFFFAOYSA-N
MW588.76 g/mol
LogP3.45
Rot. Bonds6

About 5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine

5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 90920522) has the molecular formula C26H36N8O4S2 and a molecular weight of 588.76 g/mol. Its IUPAC name is 5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID90920522
Molecular FormulaC26H36N8O4S2
Molecular Weight588.76 g/mol
Exact Mass588.23
IUPAC Name5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCC1OC(n2ccc3c(SC)nc(N)nc32)CC1C.CSc1nc(N)nc2c1ccn2C1CC(O)C(CO)O1
InChIInChI=1S/C14H20N4OS.C12H16N4O3S/c1-4-10-8(2)7-11(19-10)18-6-5-9-12(18)16-14(15)17-13(9)20-3;1-20-11-6-2-3-16(10(6)14-12(13)15-11)9-4-7(18)8(5-17)19-9/h5-6,8,10-11H,4,7H2,1-3H3,(H2,15,16,17);2-3,7-9,17-18H,4-5H2,1H3,(H2,13,14,15)
InChIKeyXXNOQOWQSARYTQ-UHFFFAOYSA-N
XLogP3.45
TPSA172.38 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-7-(5-ethyl-4-methyloxolan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine
CID 21350741
(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
(2R,3S,5R)-5-(2-aminopyrrolo[2,3-h]quinazolin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 101366468
7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 136674918
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-amino-1-[(2S,5S)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 59015693
6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,6,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,10-tetraen-2-one
CID 168782879
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
4-amino-1-[(4S,5R)-5-ethyl-4-methyloxolan-2-yl]-1,3,5-triazin-2-one
CID 59475669

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine (CID 90920522) is 5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine is CCC1OC(n2ccc3c(SC)nc(N)nc32)CC1C.CSc1nc(N)nc2c1ccn2C1CC(O)C(CO)O1.
What is the InChIKey of 5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is XXNOQOWQSARYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS.C12H16N4O3S/c1-4-10-8(2)7-11(19-10)18-6-5-9-12(18)16-14(15)17-13(9)20-3;1-20-11-6-2-3-16(10(6)14-12(13)15-11)9-4-7(18)8(5-17)19-9/h5-6,8,10-11H,4,7H2,1-3H3,(H2,15,16,17);2-3,7-9,17-18H,4-5H2,1H3,(H2,13,14,15).
What are the key properties of 5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine?
5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 588.76 g/mol, XLogP of 3.45, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 90920522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).