Q81

1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol

Created:	2019-10-02
Last modified:	2024-09-27

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1 entries where Q81 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	2
Bond Count	40
Aromatic Bond Count	0

2D diagram of Q81

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Chemical Component Summary
Name	1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
Systematic Name (OpenEye OEToolkits)	5-[(~{E})-2-oxidanylidenepropylideneamino]-6-[[(2~{R},4~{S})-2,4,5-tris(oxidanyl)pentyl]amino]-1~{H}-pyrimidine-2,4-dione
Formula	C₁₂ H₁₈ N₄ O₆
Molecular Weight	314.295
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C1=C(C(=O)NC(=O)N1)N=[C@H]C(C)=O)CC(O)CC(O)CO
SMILES	CACTVS	3.385	CC(=O)C=NC1=C(NC[CH](O)C[CH](O)CO)NC(=O)NC1=O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(CC(CO)O)O
Canonical SMILES	CACTVS	3.385	CC(=O)C=NC1=C(NC[C@H](O)C[C@H](O)CO)NC(=O)NC1=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)/C=N/C1=C(NC(=O)NC1=O)NC[C@@H](C[C@@H](CO)O)O
InChI	InChI	1.03	InChI=1S/C12H18N4O6/c1-6(18)3-13-9-10(15-12(22)16-11(9)21)14-4-7(19)2-8(20)5-17/h3,7-8,17,19-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t7-,8+/m1/s1
InChIKey	InChI	1.03	QEEXVQRGCFOUFZ-NNBYJZMASA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.