QVV

benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate

Created:	2020-01-02
Last modified:	2021-03-01

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2 entries where QVV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	65
Aromatic Bond Count	16

2D diagram of QVV

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Chemical Component Summary
Name	benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate
Synonyms	SJ000988248
Systematic Name (OpenEye OEToolkits)	(phenylmethyl) ~{N}-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidin-2-yl]propan-2-yl]carbamate
Formula	C₂₃ H₂₅ N₉ O₅
Molecular Weight	507.502
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(NC(OCc1ccccc1)=O)C2=NC(=C(C(N2)=O)O)C(NCCn4c3ncnc(c3nc4)N)=O
SMILES	CACTVS	3.385	CC(C)(NC(=O)OCc1ccccc1)C2=NC(=C(O)C(=O)N2)C(=O)NCCn3cnc4c(N)ncnc34
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCn2cnc3c2ncnc3N)NC(=O)OCc4ccccc4
Canonical SMILES	CACTVS	3.385	CC(C)(NC(=O)OCc1ccccc1)C2=NC(=C(O)C(=O)N2)C(=O)NCCn3cnc4c(N)ncnc34
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCn2cnc3c2ncnc3N)NC(=O)OCc4ccccc4
InChI	InChI	1.03	InChI=1S/C23H25N9O5/c1-23(2,31-22(36)37-10-13-6-4-3-5-7-13)21-29-14(16(33)20(35)30-21)19(34)25-8-9-32-12-28-15-17(24)26-11-27-18(15)32/h3-7,11-12,33H,8-10H2,1-2H3,(H,25,34)(H,31,36)(H2,24,26,27)(H,29,30,35)
InChIKey	InChI	1.03	MEMCKKGWXCKHJK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155804514

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.