N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide

C20H25N3O8 — CID 54305757

IUPACN-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(C(O)CCC(=O)NC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H25N3O8/c1-30-12-4-2-11(3-5-12)13(24)6-7-15(25)21-10-14-17(27)18(28)19(31-14)23-9-8-16(26)22-20(23)29/h2-5,8-9,13-14,17-19,24,27-28H,6-7,10H2,1H3,(H,21,25)(H,22,26,29)/t13?,14-,17-,18-,19-/m1/s1
InChIKeySHJBVFMOIZDZEP-WEXZPIEESA-N
MW435.43 g/mol
LogP-1.21
Rot. Bonds8

About N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide

N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide (PubChem CID 54305757) has the molecular formula C20H25N3O8 and a molecular weight of 435.43 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide
PubChem CID54305757
Molecular FormulaC20H25N3O8
Molecular Weight435.43 g/mol
Exact Mass435.16
IUPAC NameN-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(C(O)CCC(=O)NC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H25N3O8/c1-30-12-4-2-11(3-5-12)13(24)6-7-15(25)21-10-14-17(27)18(28)19(31-14)23-9-8-16(26)22-20(23)29/h2-5,8-9,13-14,17-19,24,27-28H,6-7,10H2,1H3,(H,21,25)(H,22,26,29)/t13?,14-,17-,18-,19-/m1/s1
InChIKeySHJBVFMOIZDZEP-WEXZPIEESA-N
XLogP-1.21
TPSA163.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 5-1.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide with MolForge

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Related Compounds

(2S,3S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[2-[[(2S,3S)-4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]ethyl]-2,3-dihydroxybutanediamide
CID 171348003
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-methoxyphenyl)methyl]phosphonic acid
CID 162660446
2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate
CID 171355225
(2S)-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanoyl]amino]-2-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 135012388
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,4S)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 177291545
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium
CID 140765282
[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate
CID 58974503
[2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate
CID 51000807
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide?
The IUPAC name of N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide (CID 54305757) is N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide.
What is the SMILES notation for N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide?
The canonical SMILES for N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide is COc1ccc(C(O)CCC(=O)NC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide?
The InChIKey is SHJBVFMOIZDZEP-WEXZPIEESA-N. The full InChI is InChI=1S/C20H25N3O8/c1-30-12-4-2-11(3-5-12)13(24)6-7-15(25)21-10-14-17(27)18(28)19(31-14)23-9-8-16(26)22-20(23)29/h2-5,8-9,13-14,17-19,24,27-28H,6-7,10H2,1H3,(H,21,25)(H,22,26,29)/t13?,14-,17-,18-,19-/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide?
N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide has a molecular weight of 435.43 g/mol, XLogP of -1.21, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 54305757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).