N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C16H23N5O5 — CID 165006721

IUPACN-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILES[2H]C([2H])([2H])O[C@@H]1[C@H](C)[C@@H](C([2H])([2H])O)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C16H23N5O5/c1-7(2)13(23)19-16-18-12-10(14(24)20-16)17-6-21(12)15-11(25-4)8(3)9(5-22)26-15/h6-9,11,15,22H,5H2,1-4H3,(H2,18,19,20,23,24)/t8-,9-,11-,15-/m1/s1/i4D3,5D2
InChIKeyRBEYHCRUGYCHDA-MSBYMYIXSA-N
MW370.42 g/mol
LogP0.25
Rot. Bonds6

About N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 165006721) has the molecular formula C16H23N5O5 and a molecular weight of 370.42 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID165006721
Molecular FormulaC16H23N5O5
Molecular Weight370.42 g/mol
Exact Mass370.20
IUPAC NameN-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILES[2H]C([2H])([2H])O[C@@H]1[C@H](C)[C@@H](C([2H])([2H])O)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C16H23N5O5/c1-7(2)13(23)19-16-18-12-10(14(24)20-16)17-6-21(12)15-11(25-4)8(3)9(5-22)26-15/h6-9,11,15,22H,5H2,1-4H3,(H2,18,19,20,23,24)/t8-,9-,11-,15-/m1/s1/i4D3,5D2
InChIKeyRBEYHCRUGYCHDA-MSBYMYIXSA-N
XLogP0.25
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170333968
bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
CID 174232702
CID 160911649
CID 160911649
[(2R,3R,4R,5R)-4-acetyloxy-2-[2-(methylamino)-2-oxoethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 172715785
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
(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,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 146242239
N-[9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-methoxyoxan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508895
[(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146945686
[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 137133626
N-[9-[(2R,3S,5R)-3-(6-aminohexoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137060408

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 165006721) is N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is [2H]C([2H])([2H])O[C@@H]1[C@H](C)[C@@H](C([2H])([2H])O)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.
What is the InChIKey of N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is RBEYHCRUGYCHDA-MSBYMYIXSA-N. The full InChI is InChI=1S/C16H23N5O5/c1-7(2)13(23)19-16-18-12-10(14(24)20-16)17-6-21(12)15-11(25-4)8(3)9(5-22)26-15/h6-9,11,15,22H,5H2,1-4H3,(H2,18,19,20,23,24)/t8-,9-,11-,15-/m1/s1/i4D3,5D2.
What are the key properties of N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 370.42 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 165006721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).