5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione

C21H27N3O8 — CID 161162374

IUPAC5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[C@H](Oc1cn([C@@]2(C)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H27N3O8/c1-20(2,3)17(12-7-5-6-8-13(12)24(29)30)31-15-10-23(19(28)22-18(15)27)21(4)9-14(26)16(11-25)32-21/h5-8,10,14,16-17,25-26H,9,11H2,1-4H3,(H,22,27,28)/t14-,16+,17+,21+/m0/s1
InChIKeyUQBWTPCAMNBKAI-CTRXZIQJSA-N
MW449.46 g/mol
LogP1.43
Rot. Bonds6

About 5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione

5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 161162374) has the molecular formula C21H27N3O8 and a molecular weight of 449.46 g/mol. Its IUPAC name is 5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID161162374
Molecular FormulaC21H27N3O8
Molecular Weight449.46 g/mol
Exact Mass449.18
IUPAC Name5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[C@H](Oc1cn([C@@]2(C)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H27N3O8/c1-20(2,3)17(12-7-5-6-8-13(12)24(29)30)31-15-10-23(19(28)22-18(15)27)21(4)9-14(26)16(11-25)32-21/h5-8,10,14,16-17,25-26H,9,11H2,1-4H3,(H,22,27,28)/t14-,16+,17+,21+/m0/s1
InChIKeyUQBWTPCAMNBKAI-CTRXZIQJSA-N
XLogP1.43
TPSA156.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 161162374) is 5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione is CC(C)(C)[C@H](Oc1cn([C@@]2(C)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is UQBWTPCAMNBKAI-CTRXZIQJSA-N. The full InChI is InChI=1S/C21H27N3O8/c1-20(2,3)17(12-7-5-6-8-13(12)24(29)30)31-15-10-23(19(28)22-18(15)27)21(4)9-14(26)16(11-25)32-21/h5-8,10,14,16-17,25-26H,9,11H2,1-4H3,(H,22,27,28)/t14-,16+,17+,21+/m0/s1.
What are the key properties of 5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione?
5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 449.46 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 161162374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).