methane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride

C32H44ClN11O15S — CID 157346321

IUPACmethane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride
SMILESC.COC(=O)[C@@H](C)OS(C)(=O)=O.COC(=O)[C@H](C)n1cnc2[nH]c(=O)n(C)c(=O)c21.C[C@@H](C(=O)O)n1cnc2[nH]c(=O)n(C)c(=O)c21.Cl.Cn1c(=O)[nH]c2c(c1=O)CC=N2
InChIInChI=1S/C10H12N4O4.C9H10N4O4.C7H7N3O2.C5H10O5S.CH4.ClH/c1-5(9(16)18-3)14-4-11-7-6(14)8(15)13(2)10(17)12-7;1-4(8(15)16)13-3-10-6-5(13)7(14)12(2)9(17)11-6;1-10-6(11)4-2-3-8-5(4)9-7(10)12;1-4(5(6)9-2)10-11(3,7)8;;/h4-5H,1-3H3,(H,12,17);3-4H,1-2H3,(H,11,17)(H,15,16);3H,2H2,1H3,(H,9,12);4H,1-3H3;1H4;1H/t5-;4-;;4-;;/m00.1../s1
InChIKeyUSGMFXKYOZYYAB-YFIHSWBRSA-N
MW890.29 g/mol
LogP-1.86
Rot. Bonds7

About methane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride

methane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride (PubChem CID 157346321) has the molecular formula C32H44ClN11O15S and a molecular weight of 890.29 g/mol. Its IUPAC name is methane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride.

Molecular Properties

Compound Namemethane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride
PubChem CID157346321
Molecular FormulaC32H44ClN11O15S
Molecular Weight890.29 g/mol
Exact Mass889.24
IUPAC Namemethane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride
SMILESC.COC(=O)[C@@H](C)OS(C)(=O)=O.COC(=O)[C@H](C)n1cnc2[nH]c(=O)n(C)c(=O)c21.C[C@@H](C(=O)O)n1cnc2[nH]c(=O)n(C)c(=O)c21.Cl.Cn1c(=O)[nH]c2c(c1=O)CC=N2
InChIInChI=1S/C10H12N4O4.C9H10N4O4.C7H7N3O2.C5H10O5S.CH4.ClH/c1-5(9(16)18-3)14-4-11-7-6(14)8(15)13(2)10(17)12-7;1-4(8(15)16)13-3-10-6-5(13)7(14)12(2)9(17)11-6;1-10-6(11)4-2-3-8-5(4)9-7(10)12;1-4(5(6)9-2)10-11(3,7)8;;/h4-5H,1-3H3,(H,12,17);3-4H,1-2H3,(H,11,17)(H,15,16);3H,2H2,1H3,(H,9,12);4H,1-3H3;1H4;1H/t5-;4-;;4-;;/m00.1../s1
InChIKeyUSGMFXKYOZYYAB-YFIHSWBRSA-N
XLogP-1.86
TPSA345.85 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.29
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride?
The IUPAC name of methane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride (CID 157346321) is methane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride.
What is the SMILES notation for methane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride?
The canonical SMILES for methane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride is C.COC(=O)[C@@H](C)OS(C)(=O)=O.COC(=O)[C@H](C)n1cnc2[nH]c(=O)n(C)c(=O)c21.C[C@@H](C(=O)O)n1cnc2[nH]c(=O)n(C)c(=O)c21.Cl.Cn1c(=O)[nH]c2c(c1=O)CC=N2.
What is the InChIKey of methane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride?
The InChIKey is USGMFXKYOZYYAB-YFIHSWBRSA-N. The full InChI is InChI=1S/C10H12N4O4.C9H10N4O4.C7H7N3O2.C5H10O5S.CH4.ClH/c1-5(9(16)18-3)14-4-11-7-6(14)8(15)13(2)10(17)12-7;1-4(8(15)16)13-3-10-6-5(13)7(14)12(2)9(17)11-6;1-10-6(11)4-2-3-8-5(4)9-7(10)12;1-4(5(6)9-2)10-11(3,7)8;;/h4-5H,1-3H3,(H,12,17);3-4H,1-2H3,(H,11,17)(H,15,16);3H,2H2,1H3,(H,9,12);4H,1-3H3;1H4;1H/t5-;4-;;4-;;/m00.1../s1.
What are the key properties of methane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride?
methane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride has a molecular weight of 890.29 g/mol, XLogP of -1.86, 7 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione;(2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoic acid;methyl (2S)-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)propanoate;methyl (2R)-2-methylsulfonyloxypropanoate;hydrochloride is sourced from PubChem (CID 157346321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).