1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C16H19N3O6 — CID 54170730

IUPAC1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CONCc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H19N3O6/c20-12-6-7-19(16(23)18-12)15-14(22)13(21)11(25-15)9-24-17-8-10-4-2-1-3-5-10/h1-7,11,13-15,17,21-22H,8-9H2,(H,18,20,23)/t11-,13-,14-,15-/m1/s1
InChIKeyOUVHCHZECDUMKM-NMFUWQPSSA-N
MW349.34 g/mol
LogP-1.12
Rot. Bonds6

About 1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 54170730) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID54170730
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CONCc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H19N3O6/c20-12-6-7-19(16(23)18-12)15-14(22)13(21)11(25-15)9-24-17-8-10-4-2-1-3-5-10/h1-7,11,13-15,17,21-22H,8-9H2,(H,18,20,23)/t11-,13-,14-,15-/m1/s1
InChIKeyOUVHCHZECDUMKM-NMFUWQPSSA-N
XLogP-1.12
TPSA125.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22899191
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163284979
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 12718291
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10520618
N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-9H-fluorene-9-carboxamide
CID 88651953
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 54170730) is 1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CONCc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is OUVHCHZECDUMKM-NMFUWQPSSA-N. The full InChI is InChI=1S/C16H19N3O6/c20-12-6-7-19(16(23)18-12)15-14(22)13(21)11(25-15)9-24-17-8-10-4-2-1-3-5-10/h1-7,11,13-15,17,21-22H,8-9H2,(H,18,20,23)/t11-,13-,14-,15-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 349.34 g/mol, XLogP of -1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 54170730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).