1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C16H19N3O4 — CID 11709476

IUPAC1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@H](O)[C@@H](CNCc3ccccc3)O2)c(=O)[nH]1
InChIInChI=1S/C16H19N3O4/c20-12-8-15(19-7-6-14(21)18-16(19)22)23-13(12)10-17-9-11-4-2-1-3-5-11/h1-7,12-13,15,17,20H,8-10H2,(H,18,21,22)/t12-,13+,15+/m0/s1
InChIKeyJFCBWRBGLGUNPH-GZBFAFLISA-N
MW317.34 g/mol
LogP-0.03
Rot. Bonds5

About 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 11709476) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID11709476
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@H](O)[C@@H](CNCc3ccccc3)O2)c(=O)[nH]1
InChIInChI=1S/C16H19N3O4/c20-12-8-15(19-7-6-14(21)18-16(19)22)23-13(12)10-17-9-11-4-2-1-3-5-11/h1-7,12-13,15,17,20H,8-10H2,(H,18,21,22)/t12-,13+,15+/m0/s1
InChIKeyJFCBWRBGLGUNPH-GZBFAFLISA-N
XLogP-0.03
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]formamide
CID 14842983
N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 15956670
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 18396706
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
1-[(2R,4S,5R)-4-benzylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10019787
diiminoazanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174696947
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
CID 123287690
[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid
CID 102520130
9H-fluoren-9-ylmethyl N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]carbamate
CID 18633287
1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953347

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 11709476) is 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2C[C@H](O)[C@@H](CNCc3ccccc3)O2)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is JFCBWRBGLGUNPH-GZBFAFLISA-N. The full InChI is InChI=1S/C16H19N3O4/c20-12-8-15(19-7-6-14(21)18-16(19)22)23-13(12)10-17-9-11-4-2-1-3-5-11/h1-7,12-13,15,17,20H,8-10H2,(H,18,21,22)/t12-,13+,15+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 317.34 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 11709476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).