methane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

C23H29N17O9 — CID 161349223

IUPACmethane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESC.COCCC(=O)c1ncn2c(=O)n(COC)nnc12.COCn1nnc2c(C(N)=O)ncn2c1=O.NC(=O)c1ncn2c(=O)[nH]nnc12
InChIInChI=1S/C10H13N5O4.C7H8N6O3.C5H4N6O2.CH4/c1-18-4-3-7(16)8-9-12-13-15(6-19-2)10(17)14(9)5-11-8;1-16-3-13-7(15)12-2-9-4(5(8)14)6(12)10-11-13;6-3(12)2-4-8-10-9-5(13)11(4)1-7-2;/h5H,3-4,6H2,1-2H3;2H,3H2,1H3,(H2,8,14);1H,(H2,6,12)(H,8,9,13);1H4
InChIKeyVNSGSBUYBLBAMW-UHFFFAOYSA-N
MW687.60 g/mol
LogP-4.35
Rot. Bonds10

About methane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

methane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (PubChem CID 161349223) has the molecular formula C23H29N17O9 and a molecular weight of 687.60 g/mol. Its IUPAC name is methane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

Molecular Properties

Compound Namemethane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
PubChem CID161349223
Molecular FormulaC23H29N17O9
Molecular Weight687.60 g/mol
Exact Mass687.23
IUPAC Namemethane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESC.COCCC(=O)c1ncn2c(=O)n(COC)nnc12.COCn1nnc2c(C(N)=O)ncn2c1=O.NC(=O)c1ncn2c(=O)[nH]nnc12
InChIInChI=1S/C10H13N5O4.C7H8N6O3.C5H4N6O2.CH4/c1-18-4-3-7(16)8-9-12-13-15(6-19-2)10(17)14(9)5-11-8;1-16-3-13-7(15)12-2-9-4(5(8)14)6(12)10-11-13;6-3(12)2-4-8-10-9-5(13)11(4)1-7-2;/h5H,3-4,6H2,1-2H3;2H,3H2,1H3,(H2,8,14);1H,(H2,6,12)(H,8,9,13);1H4
InChIKeyVNSGSBUYBLBAMW-UHFFFAOYSA-N
XLogP-4.35
TPSA337.04 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.60
LogP ≤ 5-4.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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Frequently Asked Questions

What is the IUPAC name of methane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The IUPAC name of methane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (CID 161349223) is methane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.
What is the SMILES notation for methane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The canonical SMILES for methane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is C.COCCC(=O)c1ncn2c(=O)n(COC)nnc12.COCn1nnc2c(C(N)=O)ncn2c1=O.NC(=O)c1ncn2c(=O)[nH]nnc12.
What is the InChIKey of methane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The InChIKey is VNSGSBUYBLBAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4.C7H8N6O3.C5H4N6O2.CH4/c1-18-4-3-7(16)8-9-12-13-15(6-19-2)10(17)14(9)5-11-8;1-16-3-13-7(15)12-2-9-4(5(8)14)6(12)10-11-13;6-3(12)2-4-8-10-9-5(13)11(4)1-7-2;/h5H,3-4,6H2,1-2H3;2H,3H2,1H3,(H2,8,14);1H,(H2,6,12)(H,8,9,13);1H4.
What are the key properties of methane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
methane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide has a molecular weight of 687.60 g/mol, XLogP of -4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is sourced from PubChem (CID 161349223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).