4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate

C18H19N5O9 — CID 140732342

IUPAC4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(Cn1cnc2c(=O)[nH]c(N)nc21)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C18H19N5O9/c1-29-11(24)3-5-13(26)31-8-10(32-14(27)6-4-12(25)30-2)7-23-9-20-15-16(23)21-18(19)22-17(15)28/h3-6,9-10H,7-8H2,1-2H3,(H3,19,21,22,28)/b5-3+,6-4+
InChIKeyQMBDARBNEKDFAC-GGWOSOGESA-N
MW449.38 g/mol
LogP-1.38
Rot. Bonds9

About 4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 140732342) has the molecular formula C18H19N5O9 and a molecular weight of 449.38 g/mol. Its IUPAC name is 4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID140732342
Molecular FormulaC18H19N5O9
Molecular Weight449.38 g/mol
Exact Mass449.12
IUPAC Name4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(Cn1cnc2c(=O)[nH]c(N)nc21)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C18H19N5O9/c1-29-11(24)3-5-13(26)31-8-10(32-14(27)6-4-12(25)30-2)7-23-9-20-15-16(23)21-18(19)22-17(15)28/h3-6,9-10H,7-8H2,1-2H3,(H3,19,21,22,28)/b5-3+,6-4+
InChIKeyQMBDARBNEKDFAC-GGWOSOGESA-N
XLogP-1.38
TPSA194.79 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate
CID 136880185
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
propan-2-yl (2S)-2-[[[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 137305378
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate
CID 176583496
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-2-amino-3-methylbutanoate
CID 135465377
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
CID 163202802
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
[1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium
CID 137082230
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259
2-amino-9-ethyl-1H-purin-6-one
CID 135415584

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate (CID 140732342) is 4-O-[3-(2-amino-6-oxo-1H-purin-9-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-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-(2-amino-6-oxo-1H-purin-9-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(Cn1cnc2c(=O)[nH]c(N)nc21)OC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is QMBDARBNEKDFAC-GGWOSOGESA-N. The full InChI is InChI=1S/C18H19N5O9/c1-29-11(24)3-5-13(26)31-8-10(32-14(27)6-4-12(25)30-2)7-23-9-20-15-16(23)21-18(19)22-17(15)28/h3-6,9-10H,7-8H2,1-2H3,(H3,19,21,22,28)/b5-3+,6-4+.
What are the key properties of 4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 449.38 g/mol, XLogP of -1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 140732342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).