ZNT

2'3'-cUA

Created:	2023-03-17
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	8
Bond Count	70
Aromatic Bond Count	10

2D diagram of ZNT

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Chemical Component Summary
Name	2'3'-cUA
Synonyms	1-[(2R,5R,7R,8R,10S,12aR,14R,15R,15aS,16R)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxooctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-7-yl]pyrimidine-2,4(1H,3H)-dione
Systematic Name (OpenEye OEToolkits)	1-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]pyrimidine-2,4-dione
Formula	C₁₉ H₂₃ N₇ O₁₄ P₂
Molecular Weight	635.372
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(OC(COP(=O)(O)OC2C1O)C3O)N1C=CC(=O)NC1=O
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](CO[P](O)(=O)O[CH]4[CH]3O)O[CH]5N6C=CC(=O)NC6=O
SMILES	OpenEye OEToolkits	2.0.7	c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4)O)OC5N6C=CC(=O)NC6=O)O)O)O)N
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[C@H]4[C@H]3O)O[C@H]5N6C=CC(=O)NC6=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O[C@H]5N6C=CC(=O)NC6=O)O)O)O)N
InChI	InChI	1.06	InChI=1S/C19H23N7O14P2/c20-15-10-16(22-5-21-15)26(6-23-10)17-12(29)13-8(38-17)4-36-42(33,34)40-14-11(28)7(3-35-41(31,32)39-13)37-18(14)25-2-1-9(27)24-19(25)30/h1-2,5-8,11-14,17-18,28-29H,3-4H2,(H,31,32)(H,33,34)(H2,20,21,22)(H,24,27,30)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
InChIKey	InChI	1.06	QFSRDWZEQDGHEV-KPKSGTNCSA-N

Related Resource References

Resource Name	Reference
PubChem	168355704

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