(2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C15H17N7O4S — CID 57318429

IUPAC(2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(/N=N/Cc2cccs2)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C15H17N7O4S/c16-12-9-13(20-15(19-12)21-18-4-7-2-1-3-27-7)22(6-17-9)14-11(25)10(24)8(5-23)26-14/h1-3,6,8,10-11,14,23-25H,4-5H2,(H2,16,19,20)/b21-18+/t8-,10?,11?,14-/m1/s1
InChIKeyRPKOJAVNWMOJKC-QMCFAMECSA-N
MW391.41 g/mol
LogP0.37
Rot. Bonds5

About (2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57318429) has the molecular formula C15H17N7O4S and a molecular weight of 391.41 g/mol. Its IUPAC name is (2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57318429
Molecular FormulaC15H17N7O4S
Molecular Weight391.41 g/mol
Exact Mass391.11
IUPAC Name(2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(/N=N/Cc2cccs2)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C15H17N7O4S/c16-12-9-13(20-15(19-12)21-18-4-7-2-1-3-27-7)22(6-17-9)14-11(25)10(24)8(5-23)26-14/h1-3,6,8,10-11,14,23-25H,4-5H2,(H2,16,19,20)/b21-18+/t8-,10?,11?,14-/m1/s1
InChIKeyRPKOJAVNWMOJKC-QMCFAMECSA-N
XLogP0.37
TPSA164.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5R)-2-[6-amino-2-(naphthalen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91930295
(4S)-2-[6-amino-2-(3-methylbutyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91127144
(3R,4S,5R)-2-[6-amino-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91900171
2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine
CID 22086580
(2R,5R)-2-[6-amino-2-(4-methylpentyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91181777
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 57318429) is (2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(/N=N/Cc2cccs2)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O.
What is the InChIKey of (2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is RPKOJAVNWMOJKC-QMCFAMECSA-N. The full InChI is InChI=1S/C15H17N7O4S/c16-12-9-13(20-15(19-12)21-18-4-7-2-1-3-27-7)22(6-17-9)14-11(25)10(24)8(5-23)26-14/h1-3,6,8,10-11,14,23-25H,4-5H2,(H2,16,19,20)/b21-18+/t8-,10?,11?,14-/m1/s1.
What are the key properties of (2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 391.41 g/mol, XLogP of 0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57318429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).