methyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate

C10H12N6O5 — CID 59567460

IUPACmethyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@](C)(CO)n1nnc2c(C(N)=O)ncn2c1=O
InChIInChI=1S/C10H12N6O5/c1-10(3-17,8(19)21-2)16-9(20)15-4-12-5(6(11)18)7(15)13-14-16/h4,17H,3H2,1-2H3,(H2,11,18)/t10-/m0/s1
InChIKeyHCCDACYFKMAYFT-JTQLQIEISA-N
MW296.24 g/mol
LogP-2.73
Rot. Bonds4

About methyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate

methyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate (PubChem CID 59567460) has the molecular formula C10H12N6O5 and a molecular weight of 296.24 g/mol. Its IUPAC name is methyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate
PubChem CID59567460
Molecular FormulaC10H12N6O5
Molecular Weight296.24 g/mol
Exact Mass296.09
IUPAC Namemethyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@](C)(CO)n1nnc2c(C(N)=O)ncn2c1=O
InChIInChI=1S/C10H12N6O5/c1-10(3-17,8(19)21-2)16-9(20)15-4-12-5(6(11)18)7(15)13-14-16/h4,17H,3H2,1-2H3,(H2,11,18)/t10-/m0/s1
InChIKeyHCCDACYFKMAYFT-JTQLQIEISA-N
XLogP-2.73
TPSA154.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 5-2.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Ethyl 2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3(4H)-yl)acetate
CID 10978381
2-(8-Carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3(4H)-yl)acetic acid
CID 11831466
N-(8-Carbamoyl-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3(4H)-yl)ethanoyl morpholine
CID 44128651
3-(8-Carbamoyl-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3(4H)-yl)propanoic acid
CID 44128654
Ethyl 3-(8-carbamoyl-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3(4H)-yl)propanoate
CID 44128731
Methyl 2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetate
CID 44128732
(8-Carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)methyl 2,2-dimethylpropanoate
CID 44128736
(8-Carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)methyl acetate
CID 44128737
3-(2-Hydroxyethyl)-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 44128806
3-[2-(Difluoromethoxy)ethyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 176650217
2,3-Dihydroxybutanedioic acid;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 139255216
Acetic acid;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 139255217

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate?
The IUPAC name of methyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate (CID 59567460) is methyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate is COC(=O)[C@](C)(CO)n1nnc2c(C(N)=O)ncn2c1=O.
What is the InChIKey of methyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate?
The InChIKey is HCCDACYFKMAYFT-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12N6O5/c1-10(3-17,8(19)21-2)16-9(20)15-4-12-5(6(11)18)7(15)13-14-16/h4,17H,3H2,1-2H3,(H2,11,18)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate?
methyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate has a molecular weight of 296.24 g/mol, XLogP of -2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 59567460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).