N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide

C13H21N7O6S — CID 149405351

IUPACN'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
SMILESCN(NS(C)(=O)=O)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1(C)O
InChIInChI=1S/C13H21N7O6S/c1-13(23)8(22)6(4-21)26-11(13)20-5-15-7-9(16-12(14)17-10(7)20)19(2)18-27(3,24)25/h5-6,8,11,18,21-23H,4H2,1-3H3,(H2,14,16,17)/t6-,8?,11-,13?/m1/s1
InChIKeyYQEKFWLTECKRNP-XRAILWEFSA-N
MW403.42 g/mol
LogP-2.69
Rot. Bonds5

About N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide

N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide (PubChem CID 149405351) has the molecular formula C13H21N7O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide.

Molecular Properties

Compound NameN'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
PubChem CID149405351
Molecular FormulaC13H21N7O6S
Molecular Weight403.42 g/mol
Exact Mass403.13
IUPAC NameN'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
SMILESCN(NS(C)(=O)=O)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1(C)O
InChIInChI=1S/C13H21N7O6S/c1-13(23)8(22)6(4-21)26-11(13)20-5-15-7-9(16-12(14)17-10(7)20)19(2)18-27(3,24)25/h5-6,8,11,18,21-23H,4H2,1-3H3,(H2,14,16,17)/t6-,8?,11-,13?/m1/s1
InChIKeyYQEKFWLTECKRNP-XRAILWEFSA-N
XLogP-2.69
TPSA188.95 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.42
LogP ≤ 5-2.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-amino-9-[(2R,3R,4S,5R)-3-formyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
CID 143327674
2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468
N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
CID 146798116
(3R,4R)-2-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 166877573
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
(2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 56658823
(2R,3R,4R,5R)-2-(2-amino-6-cyclopropylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 10381382
benzyl 2-[[[5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 75025638
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-2-one
CID 58777236
(2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46852790
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586

Frequently Asked Questions

What is the IUPAC name of N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?
The IUPAC name of N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide (CID 149405351) is N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide.
What is the SMILES notation for N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?
The canonical SMILES for N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide is CN(NS(C)(=O)=O)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1(C)O.
What is the InChIKey of N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?
The InChIKey is YQEKFWLTECKRNP-XRAILWEFSA-N. The full InChI is InChI=1S/C13H21N7O6S/c1-13(23)8(22)6(4-21)26-11(13)20-5-15-7-9(16-12(14)17-10(7)20)19(2)18-27(3,24)25/h5-6,8,11,18,21-23H,4H2,1-3H3,(H2,14,16,17)/t6-,8?,11-,13?/m1/s1.
What are the key properties of N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?
N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide has a molecular weight of 403.42 g/mol, XLogP of -2.69, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide is sourced from PubChem (CID 149405351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).