HF7

2'-deoxy-2-methyladenosine 5'-(tetrahydrogen triphosphate)

Created:	2018-06-27
Last modified:	2021-03-01

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1 entries where HF7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	3
Bond Count	51
Aromatic Bond Count	10

2D diagram of HF7

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Chemical Component Summary
Name	2'-deoxy-2-methyladenosine 5'-(tetrahydrogen triphosphate)
Synonyms	Cladribine-TRIPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[[(2~{R},3~{S},5~{R})-5-(6-azanyl-2-methyl-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula	C₁₁ H₁₈ N₅ O₁₂ P₃
Molecular Weight	505.208
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(nc(c2c(n(C1CC(C(COP(=O)(O)OP(OP(O)(O)=O)(=O)O)O1)O)cn2)n3)N)C
SMILES	CACTVS	3.385	Cc1nc(N)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2n1
SMILES	OpenEye OEToolkits	2.0.6	Cc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
Canonical SMILES	CACTVS	3.385	Cc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2n1
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
InChI	InChI	1.03	InChI=1S/C11H18N5O12P3/c1-5-14-10(12)9-11(15-5)16(4-13-9)8-2-6(17)7(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h4,6-8,17H,2-3H2,1H3,(H,21,22)(H,23,24)(H2,12,14,15)(H2,18,19,20)/t6-,7+,8+/m0/s1
InChIKey	InChI	1.03	QIXLXEXDORUMBZ-XLPZGREQSA-N

Related Resource References

Resource Name	Reference
PubChem	134817787

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