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

C14H21N7O6S — CID 143327674

IUPACN'-[2-amino-9-[(2R,3R,4S,5R)-3-formyl-4-hydroxy-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@@H](O)[C@@]1(C)C=O
InChIInChI=1S/C14H21N7O6S/c1-14(5-23)9(24)7(4-22)27-12(14)21-6-16-8-10(17-13(15)18-11(8)21)20(2)19-28(3,25)26/h5-7,9,12,19,22,24H,4H2,1-3H3,(H2,15,17,18)/t7-,9-,12-,14-/m1/s1
InChIKeyRUCXHQIEKPPDAE-AMJCQUEASA-N
MW415.43 g/mol
LogP-2.24
Rot. Bonds6

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

N'-[2-amino-9-[(2R,3R,4S,5R)-3-formyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide (PubChem CID 143327674) has the molecular formula C14H21N7O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is N'-[2-amino-9-[(2R,3R,4S,5R)-3-formyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide.

Molecular Properties

Compound NameN'-[2-amino-9-[(2R,3R,4S,5R)-3-formyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
PubChem CID143327674
Molecular FormulaC14H21N7O6S
Molecular Weight415.43 g/mol
Exact Mass415.13
IUPAC NameN'-[2-amino-9-[(2R,3R,4S,5R)-3-formyl-4-hydroxy-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@@H](O)[C@@]1(C)C=O
InChIInChI=1S/C14H21N7O6S/c1-14(5-23)9(24)7(4-22)27-12(14)21-6-16-8-10(17-13(15)18-11(8)21)20(2)19-28(3,25)26/h5-7,9,12,19,22,24H,4H2,1-3H3,(H2,15,17,18)/t7-,9-,12-,14-/m1/s1
InChIKeyRUCXHQIEKPPDAE-AMJCQUEASA-N
XLogP-2.24
TPSA185.79 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.43
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
CID 149405351
N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
CID 146798116
2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468
(3R,4R)-2-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 166877573
(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90445147
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 122527474
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
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol
CID 167334641
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 66576345

Frequently Asked Questions

What is the IUPAC name of N'-[2-amino-9-[(2R,3R,4S,5R)-3-formyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?
The IUPAC name of 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) is N'-[2-amino-9-[(2R,3R,4S,5R)-3-formyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide.
What is the SMILES notation for N'-[2-amino-9-[(2R,3R,4S,5R)-3-formyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?
The canonical SMILES for N'-[2-amino-9-[(2R,3R,4S,5R)-3-formyl-4-hydroxy-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@@H](O)[C@@]1(C)C=O.
What is the InChIKey of N'-[2-amino-9-[(2R,3R,4S,5R)-3-formyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?
The InChIKey is RUCXHQIEKPPDAE-AMJCQUEASA-N. The full InChI is InChI=1S/C14H21N7O6S/c1-14(5-23)9(24)7(4-22)27-12(14)21-6-16-8-10(17-13(15)18-11(8)21)20(2)19-28(3,25)26/h5-7,9,12,19,22,24H,4H2,1-3H3,(H2,15,17,18)/t7-,9-,12-,14-/m1/s1.
What are the key properties of N'-[2-amino-9-[(2R,3R,4S,5R)-3-formyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?
N'-[2-amino-9-[(2R,3R,4S,5R)-3-formyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide has a molecular weight of 415.43 g/mol, XLogP of -2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-amino-9-[(2R,3R,4S,5R)-3-formyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide is sourced from PubChem (CID 143327674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).