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5HG : Summary
Code
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5HG
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One-letter code
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X
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Molecule name
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{[2-(6-AMINO-9H-PURIN-9-YL)ETHOXY]METHYL}PHOSPHONIC ACID
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Systematic names
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Formula
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C8 H12 N5 O4 P
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Formal charge
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0
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Molecular weight
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273.186 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=P(O)(O)COCCn1c2ncnc(c2nc1)N |
SMILES
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CACTVS |
3.341 |
Nc1ncnc2n(CCOC[P](O)(O)=O)cnc12 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)CCOCP(=O)(O)O)N |
Canonical SMILES
|
CACTVS |
3.341 |
Nc1ncnc2n(CCOC[P](O)(O)=O)cnc12 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)CCOCP(=O)(O)O)N |
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IUPAC InChI | InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16) |
IUPAC InChI key | SUPKOOSCJHTBAH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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30 (18 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2006-02-23
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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