[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate

C12H16N3O4S- — CID 174481911

IUPAC[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(CS(=O)[O-])nc2C1
InChIInChI=1S/C12H17N3O4S/c1-12(2,3)19-11(16)15-5-8-4-13-10(7-20(17)18)14-9(8)6-15/h4H,5-7H2,1-3H3,(H,17,18)/p-1
InChIKeyCXRCNISZCCPPTJ-UHFFFAOYSA-M
MW298.34 g/mol
LogP1.11
Rot. Bonds2

About [6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate

[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate (PubChem CID 174481911) has the molecular formula C12H16N3O4S- and a molecular weight of 298.34 g/mol. Its IUPAC name is [6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate.

Molecular Properties

Compound Name[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate
PubChem CID174481911
Molecular FormulaC12H16N3O4S-
Molecular Weight298.34 g/mol
Exact Mass298.09
IUPAC Name[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(CS(=O)[O-])nc2C1
InChIInChI=1S/C12H17N3O4S/c1-12(2,3)19-11(16)15-5-8-4-13-10(7-20(17)18)14-9(8)6-15/h4H,5-7H2,1-3H3,(H,17,18)/p-1
InChIKeyCXRCNISZCCPPTJ-UHFFFAOYSA-M
XLogP1.11
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717435
tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 137495556
tert-butyl 2-[[2-methoxyethyl(methyl)amino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 20825942
tert-butyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 168701772
tert-butyl 6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 163817292
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
CID 83920680
tert-butyl 2-(pyrrolidin-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 91368928
tert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717440
tert-butyl 3-nitro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 25260226

Frequently Asked Questions

What is the IUPAC name of [6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate?
The IUPAC name of [6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate (CID 174481911) is [6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate.
What is the SMILES notation for [6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate?
The canonical SMILES for [6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate is CC(C)(C)OC(=O)N1Cc2cnc(CS(=O)[O-])nc2C1.
What is the InChIKey of [6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate?
The InChIKey is CXRCNISZCCPPTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N3O4S/c1-12(2,3)19-11(16)15-5-8-4-13-10(7-20(17)18)14-9(8)6-15/h4H,5-7H2,1-3H3,(H,17,18)/p-1.
What are the key properties of [6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate?
[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate has a molecular weight of 298.34 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate is sourced from PubChem (CID 174481911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).