3D1

(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol

Created:	2004-02-16
Last modified:	2021-03-01

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11 entries where 3D1 is found as a standalone ligand1 entries where 3D1 is covalently linked to polymer or other heterogen groups 4 entries where 3D1 is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	3
Bond Count	33
Aromatic Bond Count	10

2D diagram of 3D1

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Chemical Component Summary
Name	(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol
Synonyms	2'-DEOXYADENOSINE
Systematic Name (OpenEye OEToolkits)	(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Formula	C₁₀ H₁₃ N₅ O₃
Molecular Weight	251.242
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N
SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)N
Canonical SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
InChI	InChI	1.03	InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
InChIKey	InChI	1.03	OLXZPDWKRNYJJZ-RRKCRQDMSA-N

Related Resource References

Resource Name	Reference
PubChem	13730
ChEMBL	CHEMBL449329
ChEBI	CHEBI:17256
CCDC/CSD	DOXADM02, CEZBIS, DOXADM03
COD	4024781

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