4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate

C17H19N3O9 — CID 140732339

IUPAC4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(Cn1ccc(N)nc1=O)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C17H19N3O9/c1-26-13(21)3-5-15(23)28-10-11(29-16(24)6-4-14(22)27-2)9-20-8-7-12(18)19-17(20)25/h3-8,11H,9-10H2,1-2H3,(H2,18,19,25)/b5-3+,6-4+
InChIKeyBFCXOVRLPZRVTP-GGWOSOGESA-N
MW409.35 g/mol
LogP-1.26
Rot. Bonds9

About 4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 140732339) has the molecular formula C17H19N3O9 and a molecular weight of 409.35 g/mol. Its IUPAC name is 4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID140732339
Molecular FormulaC17H19N3O9
Molecular Weight409.35 g/mol
Exact Mass409.11
IUPAC Name4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(Cn1ccc(N)nc1=O)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C17H19N3O9/c1-26-13(21)3-5-15(23)28-10-11(29-16(24)6-4-14(22)27-2)9-20-8-7-12(18)19-17(20)25/h3-8,11H,9-10H2,1-2H3,(H2,18,19,25)/b5-3+,6-4+
InChIKeyBFCXOVRLPZRVTP-GGWOSOGESA-N
XLogP-1.26
TPSA166.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.35
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate (CID 140732339) is 4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(Cn1ccc(N)nc1=O)OC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is BFCXOVRLPZRVTP-GGWOSOGESA-N. The full InChI is InChI=1S/C17H19N3O9/c1-26-13(21)3-5-15(23)28-10-11(29-16(24)6-4-14(22)27-2)9-20-8-7-12(18)19-17(20)25/h3-8,11H,9-10H2,1-2H3,(H2,18,19,25)/b5-3+,6-4+.
What are the key properties of 4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 409.35 g/mol, XLogP of -1.26, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 140732339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).