[5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate

C19H19N5O9 — CID 58827434

IUPAC[5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate
SMILESC=COC(=O)Nc1ncnc2c1ncn2C1CC(OC(=O)OC=C)C(COC(=O)OC=C)O1
InChIInChI=1S/C19H19N5O9/c1-4-28-17(25)23-15-14-16(21-9-20-15)24(10-22-14)13-7-11(33-19(27)30-6-3)12(32-13)8-31-18(26)29-5-2/h4-6,9-13H,1-3,7-8H2,(H,20,21,23,25)
InChIKeyOSTVMNZUXFHSRW-UHFFFAOYSA-N
MW461.39 g/mol
LogP2.77
Rot. Bonds8

About [5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate

[5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate (PubChem CID 58827434) has the molecular formula C19H19N5O9 and a molecular weight of 461.39 g/mol. Its IUPAC name is [5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate.

Molecular Properties

Compound Name[5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate
PubChem CID58827434
Molecular FormulaC19H19N5O9
Molecular Weight461.39 g/mol
Exact Mass461.12
IUPAC Name[5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate
SMILESC=COC(=O)Nc1ncnc2c1ncn2C1CC(OC(=O)OC=C)C(COC(=O)OC=C)O1
InChIInChI=1S/C19H19N5O9/c1-4-28-17(25)23-15-14-16(21-9-20-15)24(10-22-14)13-7-11(33-19(27)30-6-3)12(32-13)8-31-18(26)29-5-2/h4-6,9-13H,1-3,7-8H2,(H,20,21,23,25)
InChIKeyOSTVMNZUXFHSRW-UHFFFAOYSA-N
XLogP2.77
TPSA162.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate
CID 71207127
[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 53244322
tert-butyl N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate
CID 90737330
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] prop-2-enoate
CID 10402813
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349851
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate
CID 91374069
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide
CID 10592753
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407

Frequently Asked Questions

What is the IUPAC name of [5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate?
The IUPAC name of [5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate (CID 58827434) is [5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate.
What is the SMILES notation for [5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate?
The canonical SMILES for [5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate is C=COC(=O)Nc1ncnc2c1ncn2C1CC(OC(=O)OC=C)C(COC(=O)OC=C)O1.
What is the InChIKey of [5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate?
The InChIKey is OSTVMNZUXFHSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O9/c1-4-28-17(25)23-15-14-16(21-9-20-15)24(10-22-14)13-7-11(33-19(27)30-6-3)12(32-13)8-31-18(26)29-5-2/h4-6,9-13H,1-3,7-8H2,(H,20,21,23,25).
What are the key properties of [5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate?
[5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate has a molecular weight of 461.39 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate is sourced from PubChem (CID 58827434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).