4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

C30H31N3O7 — CID 14410867

IUPAC4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCOc1ccc(C(OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H31N3O7/c1-37-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(38-2)15-11-21)39-18-24-26(34)27(35)28(40-24)33-17-16-25(31)32-29(33)36/h3-17,24,26-28,34-35H,18H2,1-2H3,(H2,31,32,36)
InChIKeySUENBDLQORXVMC-UHFFFAOYSA-N
MW545.59 g/mol
LogP2.47
Rot. Bonds9

About 4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 14410867) has the molecular formula C30H31N3O7 and a molecular weight of 545.59 g/mol. Its IUPAC name is 4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID14410867
Molecular FormulaC30H31N3O7
Molecular Weight545.59 g/mol
Exact Mass545.22
IUPAC Name4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCOc1ccc(C(OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H31N3O7/c1-37-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(38-2)15-11-21)39-18-24-26(34)27(35)28(40-24)33-17-16-25(31)32-29(33)36/h3-17,24,26-28,34-35H,18H2,1-2H3,(H2,31,32,36)
InChIKeySUENBDLQORXVMC-UHFFFAOYSA-N
XLogP2.47
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22795074
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid
CID 56637004
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,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one
CID 122446943
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
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 99650118
7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 171465940
4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 66991095
N-[1-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 171699392
N-[1-[(2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 118705340
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (CID 14410867) is 4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is COc1ccc(C(OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is SUENBDLQORXVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O7/c1-37-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(38-2)15-11-21)39-18-24-26(34)27(35)28(40-24)33-17-16-25(31)32-29(33)36/h3-17,24,26-28,34-35H,18H2,1-2H3,(H2,31,32,36).
What are the key properties of 4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 545.59 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 14410867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).