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

C38H42N5O8PS2 — CID 10996380

IUPACN-[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
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)COC(C)C)ncnc43)C[C@@H]2OP2(=S)OCCS2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H42N5O8PS2/c1-25(2)47-22-33(44)42-36-35-37(40-23-39-36)43(24-41-35)34-20-31(51-52(53)49-18-19-54-52)32(50-34)21-48-38(26-8-6-5-7-9-26,27-10-14-29(45-3)15-11-27)28-12-16-30(46-4)17-13-28/h5-17,23-25,31-32,34H,18-22H2,1-4H3,(H,39,40,42,44)/t31-,32+,34+,52?/m0/s1
InChIKeyHJXCLQHRMBOANH-VFPZCZLESA-N
MW791.89 g/mol
LogP6.88
Rot. Bonds15

About 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

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 (PubChem CID 10996380) has the molecular formula C38H42N5O8PS2 and a molecular weight of 791.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID10996380
Molecular FormulaC38H42N5O8PS2
Molecular Weight791.89 g/mol
Exact Mass791.22
IUPAC NameN-[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
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)COC(C)C)ncnc43)C[C@@H]2OP2(=S)OCCS2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H42N5O8PS2/c1-25(2)47-22-33(44)42-36-35-37(40-23-39-36)43(24-41-35)34-20-31(51-52(53)49-18-19-54-52)32(50-34)21-48-38(26-8-6-5-7-9-26,27-10-14-29(45-3)15-11-27)28-12-16-30(46-4)17-13-28/h5-17,23-25,31-32,34H,18-22H2,1-4H3,(H,39,40,42,44)/t31-,32+,34+,52?/m0/s1
InChIKeyHJXCLQHRMBOANH-VFPZCZLESA-N
XLogP6.88
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.89
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10417949
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
CID 14778857
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
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 101131138
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-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate
CID 11216542
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-3-oxa-1-thia-2λ5-phosphaspiro[4.5]decan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137283923
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
N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-2-methylpropanamide
CID 172642912

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)COC(C)C)ncnc43)C[C@@H]2OP2(=S)OCCS2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is HJXCLQHRMBOANH-VFPZCZLESA-N. The full InChI is InChI=1S/C38H42N5O8PS2/c1-25(2)47-22-33(44)42-36-35-37(40-23-39-36)43(24-41-35)34-20-31(51-52(53)49-18-19-54-52)32(50-34)21-48-38(26-8-6-5-7-9-26,27-10-14-29(45-3)15-11-27)28-12-16-30(46-4)17-13-28/h5-17,23-25,31-32,34H,18-22H2,1-4H3,(H,39,40,42,44)/t31-,32+,34+,52?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 791.89 g/mol, XLogP of 6.88, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10996380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).