[(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C21H31N3O8 — CID 170902823

IUPAC[(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]2O)c(=O)n1
InChIInChI=1S/C21H31N3O8/c1-10(2)17(26)22-14-7-8-24(21(29)23-14)18-15(25)16(32-20(28)12(5)6)13(31-18)9-30-19(27)11(3)4/h7-8,10-13,15-16,18,25H,9H2,1-6H3,(H,22,23,26,29)/t13-,15-,16-,18-/m1/s1
InChIKeyYBUMPVRZAGFXSI-GFOCRRMGSA-N
MW453.49 g/mol
LogP0.86
Rot. Bonds8

About [(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 170902823) has the molecular formula C21H31N3O8 and a molecular weight of 453.49 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID170902823
Molecular FormulaC21H31N3O8
Molecular Weight453.49 g/mol
Exact Mass453.21
IUPAC Name[(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]2O)c(=O)n1
InChIInChI=1S/C21H31N3O8/c1-10(2)17(26)22-14-7-8-24(21(29)23-14)18-15(25)16(32-20(28)12(5)6)13(31-18)9-30-19(27)11(3)4/h7-8,10-13,15-16,18,25H,9H2,1-6H3,(H,22,23,26,29)/t13-,15-,16-,18-/m1/s1
InChIKeyYBUMPVRZAGFXSI-GFOCRRMGSA-N
XLogP0.86
TPSA146.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 70858565
N-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 10469892
[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
CID 14750584
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)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 176874084
(2S)-2-amino-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide
CID 11948635
[(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate
CID 22795085
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
(2S)-2-amino-5-[[1-[(2R,5R)-5-[[(2S)-2-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 174075243
(3R)-3-amino-N-[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 163922731
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 170902823) is [(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]2O)c(=O)n1.
What is the InChIKey of [(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is YBUMPVRZAGFXSI-GFOCRRMGSA-N. The full InChI is InChI=1S/C21H31N3O8/c1-10(2)17(26)22-14-7-8-24(21(29)23-14)18-15(25)16(32-20(28)12(5)6)13(31-18)9-30-19(27)11(3)4/h7-8,10-13,15-16,18,25H,9H2,1-6H3,(H,22,23,26,29)/t13-,15-,16-,18-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 453.49 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 170902823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).