1XL

1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-arabinitol

Created:	2013-07-29
Last modified:	2013-10-16

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1 entries where 1XL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	3
Bond Count	40
Aromatic Bond Count	0

2D diagram of 1XL

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Chemical Component Summary
Name	1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-arabinitol
Systematic Name (OpenEye OEToolkits)	6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrakis(oxidanyl)pentyl]pteridine-2,4-dione
Formula	C₁₂ H₁₆ N₄ O₇
Molecular Weight	328.278
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C2=NC(=CN(C2=NC(=O)N1)CC(O)C(O)C(O)CO)CO
SMILES	CACTVS	3.385	OC[CH](O)[CH](O)[CH](O)CN1C=C(CO)N=C2C(=O)NC(=O)N=C12
SMILES	OpenEye OEToolkits	1.7.6	C1=C(N=C2C(=O)NC(=O)N=C2N1CC(C(C(CO)O)O)O)CO
Canonical SMILES	CACTVS	3.385	OC[C@@H](O)[C@@H](O)[C@H](O)CN1C=C(CO)N=C2C(=O)NC(=O)N=C12
Canonical SMILES	OpenEye OEToolkits	1.7.6	C1=C(N=C2C(=O)NC(=O)N=C2N1C[C@H]([C@@H]([C@@H](CO)O)O)O)CO
InChI	InChI	1.03	InChI=1S/C12H16N4O7/c17-3-5-1-16(2-6(19)9(21)7(20)4-18)10-8(13-5)11(22)15-12(23)14-10/h1,6-7,9,17-21H,2-4H2,(H,15,22,23)/t6-,7-,9+/m1/s1
InChIKey	InChI	1.03	RTNMDIMJQSRAGT-BHNWBGBOSA-N

Related Resource References

Resource Name	Reference
PubChem	137348009

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