1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C16H19N3O5 — CID 10520618

IUPAC1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@H](NCc3ccccc3)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H19N3O5/c20-9-11-13(17-8-10-4-2-1-3-5-10)14(22)15(24-11)19-7-6-12(21)18-16(19)23/h1-7,11,13-15,17,20,22H,8-9H2,(H,18,21,23)/t11-,13+,14-,15-/m1/s1
InChIKeyBSNXNMZHBGLHJP-FAAHXZRKSA-N
MW333.34 g/mol
LogP-1.05
Rot. Bonds5

About 1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10520618) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID10520618
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@H](NCc3ccccc3)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H19N3O5/c20-9-11-13(17-8-10-4-2-1-3-5-10)14(22)15(24-11)19-7-6-12(21)18-16(19)23/h1-7,11,13-15,17,20,22H,8-9H2,(H,18,21,23)/t11-,13+,14-,15-/m1/s1
InChIKeyBSNXNMZHBGLHJP-FAAHXZRKSA-N
XLogP-1.05
TPSA116.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]acetamide
CID 21158747
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
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
1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54170730
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
ethane;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 145193234
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408
1-[(3S)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171699529
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 10520618) is 1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)[C@H](NCc3ccccc3)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is BSNXNMZHBGLHJP-FAAHXZRKSA-N. The full InChI is InChI=1S/C16H19N3O5/c20-9-11-13(17-8-10-4-2-1-3-5-10)14(22)15(24-11)19-7-6-12(21)18-16(19)23/h1-7,11,13-15,17,20,22H,8-9H2,(H,18,21,23)/t11-,13+,14-,15-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 333.34 g/mol, XLogP of -1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10520618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).