42E

[(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate

Created:	2015-01-29
Last modified:	2020-06-05

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2 entries where 42E is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	2
Bond Count	32
Aromatic Bond Count	0

2D diagram of 42E

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Chemical Component Summary
Name	[(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
Synonyms	3TC-MP
Systematic Name (OpenEye OEToolkits)	[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
Formula	C₈ H₁₂ N₃ O₆ P S
Molecular Weight	309.236
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CS2
SMILES	CACTVS	3.385	NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO[P](O)(O)=O)O2
SMILES	OpenEye OEToolkits	1.7.6	C1C(OC(S1)COP(=O)(O)O)N2C=CC(=NC2=O)N
Canonical SMILES	CACTVS	3.385	NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO[P](O)(O)=O)O2
Canonical SMILES	OpenEye OEToolkits	1.7.6	C1[C@H](O[C@H](S1)COP(=O)(O)O)N2C=CC(=NC2=O)N
InChI	InChI	1.03	InChI=1S/C8H12N3O6PS/c9-5-1-2-11(8(12)10-5)6-4-19-7(17-6)3-16-18(13,14)15/h1-2,6-7H,3-4H2,(H2,9,10,12)(H2,13,14,15)/t6-,7+/m0/s1
InChIKey	InChI	1.03	WUMZLKDCOINBEA-NKWVEPMBSA-N

Related Resource References

Resource Name	Reference
PubChem	503017

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