1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C36H35N3O6S — CID 14161827

IUPAC1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCN[C@@H]1[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C36H35N3O6S/c1-25-18-20-29(21-19-25)46(42,43)33-30(45-34(32(33)37-2)39-23-22-31(40)38-35(39)41)24-44-36(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-23,30,32-34,37H,24H2,1-2H3,(H,38,40,41)/t30-,32-,33+,34-/m1/s1
InChIKeyKYJQMOGJCSDBPG-SMEQTMGHSA-N
MW637.76 g/mol
LogP4.18
Rot. Bonds10

About 1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 14161827) has the molecular formula C36H35N3O6S and a molecular weight of 637.76 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID14161827
Molecular FormulaC36H35N3O6S
Molecular Weight637.76 g/mol
Exact Mass637.22
IUPAC Name1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCN[C@@H]1[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C36H35N3O6S/c1-25-18-20-29(21-19-25)46(42,43)33-30(45-34(32(33)37-2)39-23-22-31(40)38-35(39)41)24-44-36(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-23,30,32-34,37H,24H2,1-2H3,(H,38,40,41)/t30-,32-,33+,34-/m1/s1
InChIKeyKYJQMOGJCSDBPG-SMEQTMGHSA-N
XLogP4.18
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.76
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 14161815
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
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
CID 99653129
1-[(2R,3S,4S,5R)-3-amino-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10793298
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
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
CID 100941507
1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10675141
1-[(2R,3R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 102439160
1-[(2S,5S)-4-fluoro-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21157548
1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 14375699

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 14161827) is 1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CN[C@@H]1[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is KYJQMOGJCSDBPG-SMEQTMGHSA-N. The full InChI is InChI=1S/C36H35N3O6S/c1-25-18-20-29(21-19-25)46(42,43)33-30(45-34(32(33)37-2)39-23-22-31(40)38-35(39)41)24-44-36(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-23,30,32-34,37H,24H2,1-2H3,(H,38,40,41)/t30-,32-,33+,34-/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 637.76 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 14161827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).