1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C30H31N3O5 — CID 68841145

IUPAC1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOC[C@H]1O[C@@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)(n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C30H31N3O5/c1-21-19-33(28(36)31-27(21)35)29(18-25(34)26(38-29)20-37-2)32-30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19,25-26,32,34H,18,20H2,1-2H3,(H,31,35,36)/t25-,26+,29-/m0/s1
InChIKeyPDKSBFIXSYUNMG-HFASVGIHSA-N
MW513.59 g/mol
LogP2.83
Rot. Bonds8

About 1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 68841145) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID68841145
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOC[C@H]1O[C@@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)(n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C30H31N3O5/c1-21-19-33(28(36)31-27(21)35)29(18-25(34)26(38-29)20-37-2)32-30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19,25-26,32,34H,18,20H2,1-2H3,(H,31,35,36)/t25-,26+,29-/m0/s1
InChIKeyPDKSBFIXSYUNMG-HFASVGIHSA-N
XLogP2.83
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 52.83
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-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87661339
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 70211174
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67593732
aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67128459
1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139937885
[(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 154351156
1-(5-ethyl-4-hydroxy-2-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione
CID 70864470
1-[(2S,4S,5R)-2-dimethylsilyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174922887
1-[(2R,4S,5R)-4-hydroxy-5-[(tritylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54327478
1-[4-hydroxy-5-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 623452
3-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
CID 155649573
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 68841145) is 1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COC[C@H]1O[C@@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)(n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is PDKSBFIXSYUNMG-HFASVGIHSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-21-19-33(28(36)31-27(21)35)29(18-25(34)26(38-29)20-37-2)32-30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19,25-26,32,34H,18,20H2,1-2H3,(H,31,35,36)/t25-,26+,29-/m0/s1.
What are the key properties of 1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 513.59 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 68841145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).