ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate

C14H19N5O3S — CID 136731471

IUPACethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCN1Cc1nc2c(cnn2C)c(=O)[nH]1
InChIInChI=1S/C14H19N5O3S/c1-3-22-14(21)10-8-23-5-4-19(10)7-11-16-12-9(13(20)17-11)6-15-18(12)2/h6,10H,3-5,7-8H2,1-2H3,(H,16,17,20)/t10-/m0/s1
InChIKeyJWAGTBVTEVKTQO-JTQLQIEISA-N
MW337.41 g/mol
LogP0.14
Rot. Bonds4

About ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate

ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate (PubChem CID 136731471) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate
PubChem CID136731471
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Nameethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCN1Cc1nc2c(cnn2C)c(=O)[nH]1
InChIInChI=1S/C14H19N5O3S/c1-3-22-14(21)10-8-23-5-4-19(10)7-11-16-12-9(13(20)17-11)6-15-18(12)2/h6,10H,3-5,7-8H2,1-2H3,(H,16,17,20)/t10-/m0/s1
InChIKeyJWAGTBVTEVKTQO-JTQLQIEISA-N
XLogP0.14
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate (CID 136731471) is ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate is CCOC(=O)[C@@H]1CSCCN1Cc1nc2c(cnn2C)c(=O)[nH]1.
What is the InChIKey of ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate?
The InChIKey is JWAGTBVTEVKTQO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-3-22-14(21)10-8-23-5-4-19(10)7-11-16-12-9(13(20)17-11)6-15-18(12)2/h6,10H,3-5,7-8H2,1-2H3,(H,16,17,20)/t10-/m0/s1.
What are the key properties of ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate?
ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate has a molecular weight of 337.41 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 136731471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).