5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C31H31BrN2O6 — CID 100863547

IUPAC5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1ccc(C(OC[C@@H]2O[C@H](n3cc(Br)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H31BrN2O6/c1-18-4-10-21(11-5-18)31(22-12-6-19(2)7-13-22,23-14-8-20(3)9-15-23)39-17-25-26(35)27(36)29(40-25)34-16-24(32)28(37)33-30(34)38/h4-16,25-27,29,35-36H,17H2,1-3H3,(H,33,37,38)/t25-,26+,27-,29-/m0/s1
InChIKeySKUBMCFJEDLPSK-UMNYJUJISA-N
MW607.50 g/mol
LogP3.85
Rot. Bonds7

About 5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 100863547) has the molecular formula C31H31BrN2O6 and a molecular weight of 607.50 g/mol. Its IUPAC name is 5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID100863547
Molecular FormulaC31H31BrN2O6
Molecular Weight607.50 g/mol
Exact Mass606.14
IUPAC Name5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1ccc(C(OC[C@@H]2O[C@H](n3cc(Br)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H31BrN2O6/c1-18-4-10-21(11-5-18)31(22-12-6-19(2)7-13-22,23-14-8-20(3)9-15-23)39-17-25-26(35)27(36)29(40-25)34-16-24(32)28(37)33-30(34)38/h4-16,25-27,29,35-36H,17H2,1-3H3,(H,33,37,38)/t25-,26+,27-,29-/m0/s1
InChIKeySKUBMCFJEDLPSK-UMNYJUJISA-N
XLogP3.85
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.50
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14352037
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[(4-methylphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134881290
1-[3-fluoro-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14752959
1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 25228406
1-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 96568104
[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379800
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163284979
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 12718291
[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 13138285
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 100863547) is 5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is Cc1ccc(C(OC[C@@H]2O[C@H](n3cc(Br)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is SKUBMCFJEDLPSK-UMNYJUJISA-N. The full InChI is InChI=1S/C31H31BrN2O6/c1-18-4-10-21(11-5-18)31(22-12-6-19(2)7-13-22,23-14-8-20(3)9-15-23)39-17-25-26(35)27(36)29(40-25)34-16-24(32)28(37)33-30(34)38/h4-16,25-27,29,35-36H,17H2,1-3H3,(H,33,37,38)/t25-,26+,27-,29-/m0/s1.
What are the key properties of 5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 607.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[tris(4-methylphenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 100863547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).