N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C18H23N5O5 — CID 167547603

IUPACN-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@]3(C4(C)CC4)COC2[C@H]3O)c(=O)[nH]1
InChIInChI=1S/C18H23N5O5/c1-8(2)13(25)21-16-20-12-9(14(26)22-16)19-7-23(12)15-10-11(24)18(28-15,6-27-10)17(3)4-5-17/h7-8,10-11,15,24H,4-6H2,1-3H3,(H2,20,21,22,25,26)/t10?,11-,15-,18+/m1/s1
InChIKeyNSTJFTGKGNRTJF-HUYWTZLISA-N
MW389.41 g/mol
LogP0.54
Rot. Bonds4

About N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 167547603) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID167547603
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC NameN-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@]3(C4(C)CC4)COC2[C@H]3O)c(=O)[nH]1
InChIInChI=1S/C18H23N5O5/c1-8(2)13(25)21-16-20-12-9(14(26)22-16)19-7-23(12)15-10-11(24)18(28-15,6-27-10)17(3)4-5-17/h7-8,10-11,15,24H,4-6H2,1-3H3,(H2,20,21,22,25,26)/t10?,11-,15-,18+/m1/s1
InChIKeyNSTJFTGKGNRTJF-HUYWTZLISA-N
XLogP0.54
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide with MolForge

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Related Compounds

N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155643406
N-[9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-methoxyoxan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508895
N-[9-[(3R,4R,5S)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508867
N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137132549
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
(2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid
CID 166026691
N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137315150
N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140564436
2-methyl-N-[9-[(2R,5R)-5-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
CID 136601125
[(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate
CID 137149025
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
N-[9-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2,2-dimethoxypropane;methane
CID 157410736

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 167547603) is N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@]3(C4(C)CC4)COC2[C@H]3O)c(=O)[nH]1.
What is the InChIKey of N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is NSTJFTGKGNRTJF-HUYWTZLISA-N. The full InChI is InChI=1S/C18H23N5O5/c1-8(2)13(25)21-16-20-12-9(14(26)22-16)19-7-23(12)15-10-11(24)18(28-15,6-27-10)17(3)4-5-17/h7-8,10-11,15,24H,4-6H2,1-3H3,(H2,20,21,22,25,26)/t10?,11-,15-,18+/m1/s1.
What are the key properties of N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 389.41 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 167547603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).