N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide

C15H22N6O4 — CID 59094497

IUPACN-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide
SMILESCNc1nc(CN(C)C(C)=O)nc2c1ncn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H22N6O4/c1-7-11(23)12(24)15(25-7)21-6-17-10-13(16-3)18-9(19-14(10)21)5-20(4)8(2)22/h6-7,11-12,15,23-24H,5H2,1-4H3,(H,16,18,19)/t7-,11-,12-,15-/m1/s1
InChIKeyIXDGCJIFWKMNQI-UHEGPQQHSA-N
MW350.38 g/mol
LogP-0.51
Rot. Bonds4

About N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide

N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide (PubChem CID 59094497) has the molecular formula C15H22N6O4 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide
PubChem CID59094497
Molecular FormulaC15H22N6O4
Molecular Weight350.38 g/mol
Exact Mass350.17
IUPAC NameN-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide
SMILESCNc1nc(CN(C)C(C)=O)nc2c1ncn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H22N6O4/c1-7-11(23)12(24)15(25-7)21-6-17-10-13(16-3)18-9(19-14(10)21)5-20(4)8(2)22/h6-7,11-12,15,23-24H,5H2,1-4H3,(H,16,18,19)/t7-,11-,12-,15-/m1/s1
InChIKeyIXDGCJIFWKMNQI-UHEGPQQHSA-N
XLogP-0.51
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[9-(3,4-dihydroxy-5-methyloxolan-2-yl)-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide
CID 21360642
methane;(2R,4S,5R)-2-methyl-5-(6-methyl-2-propylpurin-9-yl)oxolane-3,4-diol
CID 160881983
(2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 59909589
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 169201674
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594
N,2-dimethyl-9-(3,4,5-trimethyloxolan-2-yl)purin-6-amine
CID 21360641
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione
CID 142449233
9-[(2R,3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-methyl-2-[2-(methylamino)ethyl]purin-6-amine
CID 59881601

Frequently Asked Questions

What is the IUPAC name of N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide (CID 59094497) is N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide is CNc1nc(CN(C)C(C)=O)nc2c1ncn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide?
The InChIKey is IXDGCJIFWKMNQI-UHEGPQQHSA-N. The full InChI is InChI=1S/C15H22N6O4/c1-7-11(23)12(24)15(25-7)21-6-17-10-13(16-3)18-9(19-14(10)21)5-20(4)8(2)22/h6-7,11-12,15,23-24H,5H2,1-4H3,(H,16,18,19)/t7-,11-,12-,15-/m1/s1.
What are the key properties of N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide?
N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide has a molecular weight of 350.38 g/mol, XLogP of -0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 59094497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).