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

C22H23N3O4 — CID 54753440

IUPAC1-[(2R,4S,5R)-5-[(benzhydrylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@H](O)[C@@H](CNC(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIInChI=1S/C22H23N3O4/c26-17-13-20(25-12-11-19(27)24-22(25)28)29-18(17)14-23-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,17-18,20-21,23,26H,13-14H2,(H,24,27,28)/t17-,18+,20+/m0/s1
InChIKeyJJVBLAPDVHVENR-NLWGTHIKSA-N
MW393.44 g/mol
LogP1.56
Rot. Bonds6

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

1-[(2R,4S,5R)-5-[(benzhydrylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 54753440) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[(benzhydrylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[(benzhydrylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID54753440
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-[(2R,4S,5R)-5-[(benzhydrylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@H](O)[C@@H](CNC(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIInChI=1S/C22H23N3O4/c26-17-13-20(25-12-11-19(27)24-22(25)28)29-18(17)14-23-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,17-18,20-21,23,26H,13-14H2,(H,24,27,28)/t17-,18+,20+/m0/s1
InChIKeyJJVBLAPDVHVENR-NLWGTHIKSA-N
XLogP1.56
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[(benzhydrylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[(benzhydrylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 54753440) is 1-[(2R,4S,5R)-5-[(benzhydrylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[(benzhydrylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[(benzhydrylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2C[C@H](O)[C@@H](CNC(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,4S,5R)-5-[(benzhydrylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is JJVBLAPDVHVENR-NLWGTHIKSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-17-13-20(25-12-11-19(27)24-22(25)28)29-18(17)14-23-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,17-18,20-21,23,26H,13-14H2,(H,24,27,28)/t17-,18+,20+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[(benzhydrylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[(benzhydrylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 393.44 g/mol, XLogP of 1.56, 6 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-[(benzhydrylamino)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 54753440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).