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

C17H21N3O4 — CID 10336804

IUPAC1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNCc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H21N3O4/c1-11-10-20(17(23)19-16(11)22)15-7-13(21)14(24-15)9-18-8-12-5-3-2-4-6-12/h2-6,10,13-15,18,21H,7-9H2,1H3,(H,19,22,23)/t13-,14+,15+/m0/s1
InChIKeyNSMDAELJFGMMCV-RRFJBIMHSA-N
MW331.37 g/mol
LogP0.28
Rot. Bonds5

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

1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10336804) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID10336804
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNCc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H21N3O4/c1-11-10-20(17(23)19-16(11)22)15-7-13(21)14(24-15)9-18-8-12-5-3-2-4-6-12/h2-6,10,13-15,18,21H,7-9H2,1H3,(H,19,22,23)/t13-,14+,15+/m0/s1
InChIKeyNSMDAELJFGMMCV-RRFJBIMHSA-N
XLogP0.28
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.28
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-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10336804) is 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O)[C@@H](CNCc3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NSMDAELJFGMMCV-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11-10-20(17(23)19-16(11)22)15-7-13(21)14(24-15)9-18-8-12-5-3-2-4-6-12/h2-6,10,13-15,18,21H,7-9H2,1H3,(H,19,22,23)/t13-,14+,15+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[(benzylamino)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 331.37 g/mol, XLogP of 0.28, 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]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10336804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).