benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate

C19H21N3O7 — CID 101015127

IUPACbenzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate
SMILESCc1cn([C@@H]2O[C@@]3(CO)CN(C(=O)OCc4ccccc4)[C@H]3[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C19H21N3O7/c1-11-7-21(17(26)20-15(11)25)16-13(24)14-19(10-23,29-16)9-22(14)18(27)28-8-12-5-3-2-4-6-12/h2-7,13-14,16,23-24H,8-10H2,1H3,(H,20,25,26)/t13-,14+,16-,19-/m1/s1
InChIKeyRXVYSYAYSGZKAW-QHHYFVSCSA-N
MW403.39 g/mol
LogP-0.51
Rot. Bonds4

About benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate

benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 101015127) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate
PubChem CID101015127
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Namebenzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate
SMILESCc1cn([C@@H]2O[C@@]3(CO)CN(C(=O)OCc4ccccc4)[C@H]3[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C19H21N3O7/c1-11-7-21(17(26)20-15(11)25)16-13(24)14-19(10-23,29-16)9-22(14)18(27)28-8-12-5-3-2-4-6-12/h2-7,13-14,16,23-24H,8-10H2,1H3,(H,20,25,26)/t13-,14+,16-,19-/m1/s1
InChIKeyRXVYSYAYSGZKAW-QHHYFVSCSA-N
XLogP-0.51
TPSA134.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate with MolForge

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Related Compounds

(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 56930953
(2R,5R)-4-hydroxy-N-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 163858367
1-[(1R,5R,7R,8S)-8-hydroxy-5-(hydroxymethyl)-3-(2-phenoxyacetyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 102324539
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635
5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 135235523
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,3S,5S,6R)-4-hydroxy-3-methoxy-9-methyl-6-phenylmethoxy-1-oxa-9-azaspiro[4.5]decan-2-yl]-5-methylpyrimidine-2,4-dione
CID 176641448
1-[(2R,3R,5S)-5-ethyl-3-hydroxy-4-phenylmethoxy-5-propyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5S)-5-ethyl-3-methyl-4-phenylmethoxy-5-propyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 160579516
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
1-[(1R,5R,7R,8S)-8-hydroxy-5-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 91339498
benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 10189639

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate (CID 101015127) is benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate is Cc1cn([C@@H]2O[C@@]3(CO)CN(C(=O)OCc4ccccc4)[C@H]3[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is RXVYSYAYSGZKAW-QHHYFVSCSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-11-7-21(17(26)20-15(11)25)16-13(24)14-19(10-23,29-16)9-22(14)18(27)28-8-12-5-3-2-4-6-12/h2-7,13-14,16,23-24H,8-10H2,1H3,(H,20,25,26)/t13-,14+,16-,19-/m1/s1.
What are the key properties of benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate?
benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 403.39 g/mol, XLogP of -0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 101015127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).