ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate

C17H22N4O6 — CID 68877790

IUPACethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC)c2ncnc(N)c12
InChIInChI=1S/C17H22N4O6/c1-3-26-11(23)5-4-9-6-21(16-12(9)15(18)19-8-20-16)17-14(25-2)13(24)10(7-22)27-17/h4-6,8,10,13-14,17,22,24H,3,7H2,1-2H3,(H2,18,19,20)/t10-,13-,14-,17-/m1/s1
InChIKeyXVMMCBRWDMNRBK-IWCJZZDYSA-N
MW378.39 g/mol
LogP-0.14
Rot. Bonds6

About ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate

ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate (PubChem CID 68877790) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate
PubChem CID68877790
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Nameethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC)c2ncnc(N)c12
InChIInChI=1S/C17H22N4O6/c1-3-26-11(23)5-4-9-6-21(16-12(9)15(18)19-8-20-16)17-14(25-2)13(24)10(7-22)27-17/h4-6,8,10,13-14,17,22,24H,3,7H2,1-2H3,(H2,18,19,20)/t10-,13-,14-,17-/m1/s1
InChIKeyXVMMCBRWDMNRBK-IWCJZZDYSA-N
XLogP-0.14
TPSA141.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate (CID 68877790) is ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate is CCOC(=O)C=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC)c2ncnc(N)c12.
What is the InChIKey of ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate?
The InChIKey is XVMMCBRWDMNRBK-IWCJZZDYSA-N. The full InChI is InChI=1S/C17H22N4O6/c1-3-26-11(23)5-4-9-6-21(16-12(9)15(18)19-8-20-16)17-14(25-2)13(24)10(7-22)27-17/h4-6,8,10,13-14,17,22,24H,3,7H2,1-2H3,(H2,18,19,20)/t10-,13-,14-,17-/m1/s1.
What are the key properties of ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate?
ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate has a molecular weight of 378.39 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 68877790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).