N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide

C31H31N5O5 — CID 170699597

IUPACN-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide
SMILESCOc1ccc(C(C[C@H](O)Cn2cnc3c(=O)[nH]c(NC(C)=O)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H31N5O5/c1-20(37)33-30-34-28-27(29(39)35-30)32-19-36(28)18-24(38)17-31(21-7-5-4-6-8-21,22-9-13-25(40-2)14-10-22)23-11-15-26(41-3)16-12-23/h4-16,19,24,38H,17-18H2,1-3H3,(H2,33,34,35,37,39)/t24-/m0/s1
InChIKeyDZFMMTDZQMUEET-DEOSSOPVSA-N
MW553.62 g/mol
LogP3.88
Rot. Bonds10

About N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide

N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide (PubChem CID 170699597) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide
PubChem CID170699597
Molecular FormulaC31H31N5O5
Molecular Weight553.62 g/mol
Exact Mass553.23
IUPAC NameN-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide
SMILESCOc1ccc(C(C[C@H](O)Cn2cnc3c(=O)[nH]c(NC(C)=O)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H31N5O5/c1-20(37)33-30-34-28-27(29(39)35-30)32-19-36(28)18-24(38)17-31(21-7-5-4-6-8-21,22-9-13-25(40-2)14-10-22)23-11-15-26(41-3)16-12-23/h4-16,19,24,38H,17-18H2,1-3H3,(H2,33,34,35,37,39)/t24-/m0/s1
InChIKeyDZFMMTDZQMUEET-DEOSSOPVSA-N
XLogP3.88
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174183784
9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one
CID 135600907
N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135870711
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
(Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid
CID 135466862
[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate
CID 171381674
N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 144971382
1,1,5,5-tetrakis(4-methoxyphenyl)-1,5-diphenylpentan-3-ol
CID 70004134
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxythiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137102505
9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 135423420
ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate
CID 135461884
2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136674942

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide?
The IUPAC name of N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide (CID 170699597) is N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide.
What is the SMILES notation for N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide?
The canonical SMILES for N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide is COc1ccc(C(C[C@H](O)Cn2cnc3c(=O)[nH]c(NC(C)=O)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide?
The InChIKey is DZFMMTDZQMUEET-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-20(37)33-30-34-28-27(29(39)35-30)32-19-36(28)18-24(38)17-31(21-7-5-4-6-8-21,22-9-13-25(40-2)14-10-22)23-11-15-26(41-3)16-12-23/h4-16,19,24,38H,17-18H2,1-3H3,(H2,33,34,35,37,39)/t24-/m0/s1.
What are the key properties of N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide?
N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide has a molecular weight of 553.62 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide is sourced from PubChem (CID 170699597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).