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- ChemComp-RCA: 6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDIN-5-YL]M... -

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Basic information

EntryDatabase: PDB chemical components / ID: RCA
NameName: 6-{[4-(hydroxymethyl)-5-methyl-2,6-dioxohexahydropyrimidin-5-yl]methyl}-5-methylpyrimidine-2,4(1H,3H)-dione
Synonyms: HYDROXYMETHYL-HYDROTHYMYL-THYMINE; 5-[THYMIN-6-YL]METHYL-6-HYDRO-6-HYDROXYMETHYL-THYMINE

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Chemical information

Composition
Formula: C12H16N4O5 / Number of atoms: 37 / Formula weight: 296.279 / Formal charge: 0
Others

1e2n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RCA / Model coordinates PDB-ID: 1E2N
History
Create componentMay 24, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C1NC(CO)C(C(=O)N1)(C)CC2=C(C(=O)NC(=O)N2)C
CACTVS 3.341CC1=C(C[C]2(C)[CH](CO)NC(=O)NC2=O)NC(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=C(NC(=O)NC1=O)CC2(C(NC(=O)NC2=O)CO)C

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SMILES CANONICAL

CACTVS 3.341CC1=C(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)NC(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=C(NC(=O)NC1=O)C[C@@]2([C@@H](NC(=O)NC2=O)CO)C

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InChI

InChI 1.03InChI=1S/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m0/s1

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InChIKey

InChI 1.03KBBKHMIEEMSXSM-JVXZTZIISA-N

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SYSTEMATIC NAME

ACDLabs 10.046-{[(4R,5R)-4-(hydroxymethyl)-5-methyl-2,6-dioxohexahydropyrimidin-5-yl]methyl}-5-methylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.06-[[(4R,5R)-4-(hydroxymethyl)-5-methyl-2,6-dioxo-1,3-diazinan-5-yl]methyl]-5-methyl-1H-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-1e2n:
HPT + HMTT

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