N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C36H39N5O8 — CID 153293727

IUPACN-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCOc1ccc(C(OC2C(CO)C(CO)OC2n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H39N5O8/c1-21(2)32(44)39-35-38-31-29(33(45)40-35)37-20-41(31)34-30(27(18-42)28(19-43)48-34)49-36(22-8-6-5-7-9-22,23-10-14-25(46-3)15-11-23)24-12-16-26(47-4)17-13-24/h5-17,20-21,27-28,30,34,42-43H,18-19H2,1-4H3,(H2,38,39,40,44,45)
InChIKeyZZZQZDBLHMEKOH-UHFFFAOYSA-N
MW669.74 g/mol
LogP3.61
Rot. Bonds12

About N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 153293727) has the molecular formula C36H39N5O8 and a molecular weight of 669.74 g/mol. Its IUPAC name is N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID153293727
Molecular FormulaC36H39N5O8
Molecular Weight669.74 g/mol
Exact Mass669.28
IUPAC NameN-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCOc1ccc(C(OC2C(CO)C(CO)OC2n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H39N5O8/c1-21(2)32(44)39-35-38-31-29(33(45)40-35)37-20-41(31)34-30(27(18-42)28(19-43)48-34)49-36(22-8-6-5-7-9-22,23-10-14-25(46-3)15-11-23)24-12-16-26(47-4)17-13-24/h5-17,20-21,27-28,30,34,42-43H,18-19H2,1-4H3,(H2,38,39,40,44,45)
InChIKeyZZZQZDBLHMEKOH-UHFFFAOYSA-N
XLogP3.61
TPSA170.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.74
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 153293727) is N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is COc1ccc(C(OC2C(CO)C(CO)OC2n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is ZZZQZDBLHMEKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O8/c1-21(2)32(44)39-35-38-31-29(33(45)40-35)37-20-41(31)34-30(27(18-42)28(19-43)48-34)49-36(22-8-6-5-7-9-22,23-10-14-25(46-3)15-11-23)24-12-16-26(47-4)17-13-24/h5-17,20-21,27-28,30,34,42-43H,18-19H2,1-4H3,(H2,38,39,40,44,45).
What are the key properties of N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 669.74 g/mol, XLogP of 3.61, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 153293727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).