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- ChemComp-T37: 3'-AMINO-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: T37
Status

NYM

Status: Obsoleted / Replaced by: NYM
NameName: 3'-amino-2'deoxythymidine 5'-monophosphate

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Chemical information

Composition
Formula: C10H16N3O7P / Number of atoms: 37 / Formula weight: 321.224 / Formal charge: 0
Others

363d

DT

Type: DNA LINKING / PDB classification: ATOMN / One letter code: T / Three letter code: T37 / Model coordinates PDB-ID: 363D / Parent comp.: DT
History
Create componentJan 28, 1998
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(=O)N(C=C1C)C2OC(C(N)C2)COP(=O)(O)O
CACTVS 3.341CC1=CN([CH]2C[CH](N)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N

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SMILES CANONICAL

CACTVS 3.341CC1=CN([C@H]2C[C@H](N)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)N

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InChI

InChI 1.02bInChI=1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h12,16-17H

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InChIKey

InChI 1.02bBQZMHQZNZNBJNF-KKSGRANYDR

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SYSTEMATIC NAME

ACDLabs 10.043'-amino-3'-deoxythymidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

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