5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione

C23H23N3O6S — CID 10838056

IUPAC5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)S2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N3O6S/c27-22-18(26(29)30)12-25(23(28)24-22)21-11-19(32-14-17-9-5-2-6-10-17)20(33-21)15-31-13-16-7-3-1-4-8-16/h1-10,12,19-21H,11,13-15H2,(H,24,27,28)/t19-,20-,21+/m0/s1
InChIKeyDVGUUFXRVNYPRO-PCCBWWKXSA-N
MW469.52 g/mol
LogP3.25
Rot. Bonds9

About 5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione

5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10838056) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is 5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
PubChem CID10838056
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)S2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N3O6S/c27-22-18(26(29)30)12-25(23(28)24-22)21-11-19(32-14-17-9-5-2-6-10-17)20(33-21)15-31-13-16-7-3-1-4-8-16/h1-10,12,19-21H,11,13-15H2,(H,24,27,28)/t19-,20-,21+/m0/s1
InChIKeyDVGUUFXRVNYPRO-PCCBWWKXSA-N
XLogP3.25
TPSA116.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 175677721
4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 101108227
1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 13009443
1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
CID 19007161
1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 10552514
1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101078035
(2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
CID 11293510
1-[(1R,2R,3R,4R)-2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 10574236
5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione
CID 63811604
[(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate
CID 10961801
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione
CID 11077595
(2R,3R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 59911483

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione (CID 10838056) is 5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)S2)cc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is DVGUUFXRVNYPRO-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H23N3O6S/c27-22-18(26(29)30)12-25(23(28)24-22)21-11-19(32-14-17-9-5-2-6-10-17)20(33-21)15-31-13-16-7-3-1-4-8-16/h1-10,12,19-21H,11,13-15H2,(H,24,27,28)/t19-,20-,21+/m0/s1.
What are the key properties of 5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 469.52 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10838056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).