(1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol

C10H12N6O5 — CID 123145266

IUPAC(1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol
SMILESNc1nc(N)c2ncn([C@]3(O)O[C@@H]4C(O)[C@@]4(O)[C@H]3O)c2n1
InChIInChI=1S/C10H12N6O5/c11-5-2-6(15-8(12)14-5)16(1-13-2)10(20)7(18)9(19)3(17)4(9)21-10/h1,3-4,7,17-20H,(H4,11,12,14,15)/t3?,4-,7-,9+,10-/m1/s1
InChIKeyZBAGMHXDNCSTAO-GWXCFPAASA-N
MW296.24 g/mol
LogP-3.54
Rot. Bonds1

About (1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol

(1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol (PubChem CID 123145266) has the molecular formula C10H12N6O5 and a molecular weight of 296.24 g/mol. Its IUPAC name is (1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol.

Molecular Properties

Compound Name(1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol
PubChem CID123145266
Molecular FormulaC10H12N6O5
Molecular Weight296.24 g/mol
Exact Mass296.09
IUPAC Name(1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol
SMILESNc1nc(N)c2ncn([C@]3(O)O[C@@H]4C(O)[C@@]4(O)[C@H]3O)c2n1
InChIInChI=1S/C10H12N6O5/c11-5-2-6(15-8(12)14-5)16(1-13-2)10(20)7(18)9(19)3(17)4(9)21-10/h1,3-4,7,17-20H,(H4,11,12,14,15)/t3?,4-,7-,9+,10-/m1/s1
InChIKeyZBAGMHXDNCSTAO-GWXCFPAASA-N
XLogP-3.54
TPSA185.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500296.24
LogP ≤ 5-3.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol with MolForge

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Related Compounds

(2S,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-methyloxolane-2,3-diol
CID 90352589
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 87846202
(2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 134249551
(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90445147
trans-(1R,2R)-4-(2,6-diaminopurin-9-yl)cyclopentane-1,2-diol
CID 73050804
2-[(2,6-diaminopurin-9-yl)methyl]propane-1,3-diol
CID 15516211
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
(2R,3S,4R,5R)-2-azido-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 23519643
(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677766
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71761492
(2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 174564487
2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 13160027

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol?
The IUPAC name of (1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol (CID 123145266) is (1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol.
What is the SMILES notation for (1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol?
The canonical SMILES for (1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol is Nc1nc(N)c2ncn([C@]3(O)O[C@@H]4C(O)[C@@]4(O)[C@H]3O)c2n1.
What is the InChIKey of (1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol?
The InChIKey is ZBAGMHXDNCSTAO-GWXCFPAASA-N. The full InChI is InChI=1S/C10H12N6O5/c11-5-2-6(15-8(12)14-5)16(1-13-2)10(20)7(18)9(19)3(17)4(9)21-10/h1,3-4,7,17-20H,(H4,11,12,14,15)/t3?,4-,7-,9+,10-/m1/s1.
What are the key properties of (1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol?
(1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol has a molecular weight of 296.24 g/mol, XLogP of -3.54, 1 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5R)-3-(2,6-diaminopurin-9-yl)-2-oxabicyclo[3.1.0]hexane-3,4,5,6-tetrol is sourced from PubChem (CID 123145266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).