(2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide

C17H28N4O7 — CID 69354266

IUPAC(2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide
SMILESCc1cn([C@@H]2O[C@@](CO)(CNC(=O)[C@@H](N)CC(C)C)C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C17H28N4O7/c1-8(2)4-10(18)14(26)19-6-17(7-22)12(24)11(23)15(28-17)21-5-9(3)13(25)20-16(21)27/h5,8,10-12,15,22-24H,4,6-7,18H2,1-3H3,(H,19,26)(H,20,25,27)/t10-,11?,12?,15+,17+/m0/s1
InChIKeyUVNBRDVBQRWZHO-KGTCYOBSSA-N
MW400.43 g/mol
LogP-2.68
Rot. Bonds7

About (2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide

(2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide (PubChem CID 69354266) has the molecular formula C17H28N4O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide
PubChem CID69354266
Molecular FormulaC17H28N4O7
Molecular Weight400.43 g/mol
Exact Mass400.20
IUPAC Name(2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide
SMILESCc1cn([C@@H]2O[C@@](CO)(CNC(=O)[C@@H](N)CC(C)C)C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C17H28N4O7/c1-8(2)4-10(18)14(26)19-6-17(7-22)12(24)11(23)15(28-17)21-5-9(3)13(25)20-16(21)27/h5,8,10-12,15,22-24H,4,6-7,18H2,1-3H3,(H,19,26)(H,20,25,27)/t10-,11?,12?,15+,17+/m0/s1
InChIKeyUVNBRDVBQRWZHO-KGTCYOBSSA-N
XLogP-2.68
TPSA179.90 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 5-2.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11383109
1-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170213773
1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 123272292
(3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid
CID 67202306
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
[(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 132572560
1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 174149039
N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide
CID 101024829
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90673981
1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
1-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 138485351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide (CID 69354266) is (2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide is Cc1cn([C@@H]2O[C@@](CO)(CNC(=O)[C@@H](N)CC(C)C)C(O)C2O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide?
The InChIKey is UVNBRDVBQRWZHO-KGTCYOBSSA-N. The full InChI is InChI=1S/C17H28N4O7/c1-8(2)4-10(18)14(26)19-6-17(7-22)12(24)11(23)15(28-17)21-5-9(3)13(25)20-16(21)27/h5,8,10-12,15,22-24H,4,6-7,18H2,1-3H3,(H,19,26)(H,20,25,27)/t10-,11?,12?,15+,17+/m0/s1.
What are the key properties of (2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide?
(2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide has a molecular weight of 400.43 g/mol, XLogP of -2.68, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[(2R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylpentanamide is sourced from PubChem (CID 69354266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).