N-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide

C47H42N5O7PS3 — CID 10724464

IUPACN-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C(=O)c5ccccc5)C(=O)c5ccccc5)ncnc43)C[C@@H]2OP2(=S)SCCS2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H42N5O7PS3/c1-55-37-22-18-35(19-23-37)47(34-16-10-5-11-17-34,36-20-24-38(56-2)25-21-36)57-29-40-39(59-60(61)62-26-27-63-60)28-41(58-40)51-31-50-42-43(51)48-30-49-44(42)52(45(53)32-12-6-3-7-13-32)46(54)33-14-8-4-9-15-33/h3-25,30-31,39-41H,26-29H2,1-2H3/t39-,40+,41+/m0/s1
InChIKeyPEOLBLDAZFBZTD-NJZAESGASA-N
MW916.06 g/mol
LogP9.72
Rot. Bonds14

About N-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide

N-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 10724464) has the molecular formula C47H42N5O7PS3 and a molecular weight of 916.06 g/mol. Its IUPAC name is N-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide
PubChem CID10724464
Molecular FormulaC47H42N5O7PS3
Molecular Weight916.06 g/mol
Exact Mass915.20
IUPAC NameN-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C(=O)c5ccccc5)C(=O)c5ccccc5)ncnc43)C[C@@H]2OP2(=S)SCCS2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H42N5O7PS3/c1-55-37-22-18-35(19-23-37)47(34-16-10-5-11-17-34,36-20-24-38(56-2)25-21-36)57-29-40-39(59-60(61)62-26-27-63-60)28-41(58-40)51-31-50-42-43(51)48-30-49-44(42)52(45(53)32-12-6-3-7-13-32)46(54)33-14-8-4-9-15-33/h3-25,30-31,39-41H,26-29H2,1-2H3/t39-,40+,41+/m0/s1
InChIKeyPEOLBLDAZFBZTD-NJZAESGASA-N
XLogP9.72
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.06
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide
CID 54170183
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
CID 14778857
[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate
CID 146403433
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-oxathiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]-2-propan-2-yloxyacetamide
CID 10996380
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10417949
S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate
CID 138673407
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide
CID 140822380
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 177408767
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10855102

Frequently Asked Questions

What is the IUPAC name of N-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide (CID 10724464) is N-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C(=O)c5ccccc5)C(=O)c5ccccc5)ncnc43)C[C@@H]2OP2(=S)SCCS2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is PEOLBLDAZFBZTD-NJZAESGASA-N. The full InChI is InChI=1S/C47H42N5O7PS3/c1-55-37-22-18-35(19-23-37)47(34-16-10-5-11-17-34,36-20-24-38(56-2)25-21-36)57-29-40-39(59-60(61)62-26-27-63-60)28-41(58-40)51-31-50-42-43(51)48-30-49-44(42)52(45(53)32-12-6-3-7-13-32)46(54)33-14-8-4-9-15-33/h3-25,30-31,39-41H,26-29H2,1-2H3/t39-,40+,41+/m0/s1.
What are the key properties of N-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide?
N-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 916.06 g/mol, XLogP of 9.72, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 10724464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).