(2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol

C12H19N7O3S — CID 69415341

IUPAC(2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
SMILESCCSC[C@H]1O[C@@H](n2cnc3c(N)nc(NN)nc32)C(O)C1O
InChIInChI=1S/C12H19N7O3S/c1-2-23-3-5-7(20)8(21)11(22-5)19-4-15-6-9(13)16-12(18-14)17-10(6)19/h4-5,7-8,11,20-21H,2-3,14H2,1H3,(H3,13,16,17,18)/t5-,7?,8?,11-/m1/s1
InChIKeyRAEWHTOSWQOWAU-VTFQDDHLSA-N
MW341.40 g/mol
LogP-0.93
Rot. Bonds5

About (2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol

(2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 69415341) has the molecular formula C12H19N7O3S and a molecular weight of 341.40 g/mol. Its IUPAC name is (2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
PubChem CID69415341
Molecular FormulaC12H19N7O3S
Molecular Weight341.40 g/mol
Exact Mass341.13
IUPAC Name(2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
SMILESCCSC[C@H]1O[C@@H](n2cnc3c(N)nc(NN)nc32)C(O)C1O
InChIInChI=1S/C12H19N7O3S/c1-2-23-3-5-7(20)8(21)11(22-5)19-4-15-6-9(13)16-12(18-14)17-10(6)19/h4-5,7-8,11,20-21H,2-3,14H2,1H3,(H3,13,16,17,18)/t5-,7?,8?,11-/m1/s1
InChIKeyRAEWHTOSWQOWAU-VTFQDDHLSA-N
XLogP-0.93
TPSA157.36 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.40
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69413284
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,5S)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69413722
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol
CID 87825371
(2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45268893
(3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876626
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596
(2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol
CID 154607063
(2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45269744
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol (CID 69415341) is (2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol is CCSC[C@H]1O[C@@H](n2cnc3c(N)nc(NN)nc32)C(O)C1O.
What is the InChIKey of (2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is RAEWHTOSWQOWAU-VTFQDDHLSA-N. The full InChI is InChI=1S/C12H19N7O3S/c1-2-23-3-5-7(20)8(21)11(22-5)19-4-15-6-9(13)16-12(18-14)17-10(6)19/h4-5,7-8,11,20-21H,2-3,14H2,1H3,(H3,13,16,17,18)/t5-,7?,8?,11-/m1/s1.
What are the key properties of (2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol?
(2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 341.40 g/mol, XLogP of -0.93, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 69415341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).