1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione

C41H44N2O8Se — CID 177399402

IUPAC1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)n(COCc4ccccc4)c3=O)[C@H]([Se]C(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H44N2O8Se/c1-28(2)52-38-37(45)35(51-39(38)42-24-23-36(44)43(40(42)46)27-49-25-29-11-7-5-8-12-29)26-50-41(30-13-9-6-10-14-30,31-15-19-33(47-3)20-16-31)32-17-21-34(48-4)22-18-32/h5-24,28,35,37-39,45H,25-27H2,1-4H3/t35-,37-,38-,39-/m1/s1
InChIKeyOUKOFJMCZCTXBM-JMGLZSBTSA-N
MW771.77 g/mol
LogP5.79
Rot. Bonds15

About 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione (PubChem CID 177399402) has the molecular formula C41H44N2O8Se and a molecular weight of 771.77 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
PubChem CID177399402
Molecular FormulaC41H44N2O8Se
Molecular Weight771.77 g/mol
Exact Mass772.23
IUPAC Name1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)n(COCc4ccccc4)c3=O)[C@H]([Se]C(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H44N2O8Se/c1-28(2)52-38-37(45)35(51-39(38)42-24-23-36(44)43(40(42)46)27-49-25-29-11-7-5-8-12-29)26-50-41(30-13-9-6-10-14-30,31-15-19-33(47-3)20-16-31)32-17-21-34(48-4)22-18-32/h5-24,28,35,37-39,45H,25-27H2,1-4H3/t35-,37-,38-,39-/m1/s1
InChIKeyOUKOFJMCZCTXBM-JMGLZSBTSA-N
XLogP5.79
TPSA110.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.77
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 23257701
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243561
4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 14410867
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 170334053
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
1-[(2R,3R,4S,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10674089
1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione
CID 91201192
(2R,4R,5R,6R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 15693464
N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093511
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione (CID 177399402) is 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)n(COCc4ccccc4)c3=O)[C@H]([Se]C(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is OUKOFJMCZCTXBM-JMGLZSBTSA-N. The full InChI is InChI=1S/C41H44N2O8Se/c1-28(2)52-38-37(45)35(51-39(38)42-24-23-36(44)43(40(42)46)27-49-25-29-11-7-5-8-12-29)26-50-41(30-13-9-6-10-14-30,31-15-19-33(47-3)20-16-31)32-17-21-34(48-4)22-18-32/h5-24,28,35,37-39,45H,25-27H2,1-4H3/t35-,37-,38-,39-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 771.77 g/mol, XLogP of 5.79, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 177399402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).