N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide

C23H30N6O9 — CID 66793669

IUPACN-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
SMILESCC[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@@H](OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)CC2O)C1O
InChIInChI=1S/C23H30N6O9/c1-4-14-19(33)20(21(38-14)29-8-6-17(25-12(3)31)27-23(29)35)36-10-15-13(32)9-18(37-15)28-7-5-16(24-11(2)30)26-22(28)34/h5-8,13-15,18-21,32-33H,4,9-10H2,1-3H3,(H,24,26,30,34)(H,25,27,31,35)/t13?,14-,15-,18-,19?,20+,21-/m1/s1
InChIKeyHWBDLTGIMOCWCH-LBINZQNGSA-N
MW534.53 g/mol
LogP-0.88
Rot. Bonds8

About N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide

N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide (PubChem CID 66793669) has the molecular formula C23H30N6O9 and a molecular weight of 534.53 g/mol. Its IUPAC name is N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
PubChem CID66793669
Molecular FormulaC23H30N6O9
Molecular Weight534.53 g/mol
Exact Mass534.21
IUPAC NameN-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
SMILESCC[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@@H](OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)CC2O)C1O
InChIInChI=1S/C23H30N6O9/c1-4-14-19(33)20(21(38-14)29-8-6-17(25-12(3)31)27-23(29)35)36-10-15-13(32)9-18(37-15)28-7-5-16(24-11(2)30)26-22(28)34/h5-8,13-15,18-21,32-33H,4,9-10H2,1-3H3,(H,24,26,30,34)(H,25,27,31,35)/t13?,14-,15-,18-,19?,20+,21-/m1/s1
InChIKeyHWBDLTGIMOCWCH-LBINZQNGSA-N
XLogP-0.88
TPSA196.13 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide with MolForge

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Related Compounds

N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
[(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate
CID 10429030
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
N-[1-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 177291438
[5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 3569985
N-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 155602775
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 688454
N-[1-[(2R,3R,4R,5R)-5-ethyl-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030936
N-[1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 7282363
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176874079
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate
CID 159910265
1-[(2S,3R,4S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 174094847

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?
The IUPAC name of N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide (CID 66793669) is N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?
The canonical SMILES for N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide is CC[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@@H](OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)CC2O)C1O.
What is the InChIKey of N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?
The InChIKey is HWBDLTGIMOCWCH-LBINZQNGSA-N. The full InChI is InChI=1S/C23H30N6O9/c1-4-14-19(33)20(21(38-14)29-8-6-17(25-12(3)31)27-23(29)35)36-10-15-13(32)9-18(37-15)28-7-5-16(24-11(2)30)26-22(28)34/h5-8,13-15,18-21,32-33H,4,9-10H2,1-3H3,(H,24,26,30,34)(H,25,27,31,35)/t13?,14-,15-,18-,19?,20+,21-/m1/s1.
What are the key properties of N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?
N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide has a molecular weight of 534.53 g/mol, XLogP of -0.88, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide is sourced from PubChem (CID 66793669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).