N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide

C38H35FN5O7PS — CID 11967101

IUPACN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(O)(F)=S)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H35FN5O7PS/c1-47-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(48-2)20-16-28)49-22-32-31(51-52(39,46)53)21-33(50-32)44-24-42-34-35(40-23-41-36(34)44)43-37(45)25-9-5-3-6-10-25/h3-20,23-24,31-33H,21-22H2,1-2H3,(H,46,53)(H,40,41,43,45)/t31-,32+,33+,52?/m0/s1
InChIKeyNFSCSFIBCRVBPA-APXSLQGZSA-N
MW755.77 g/mol
LogP6.96
Rot. Bonds13

About N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 11967101) has the molecular formula C38H35FN5O7PS and a molecular weight of 755.77 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID11967101
Molecular FormulaC38H35FN5O7PS
Molecular Weight755.77 g/mol
Exact Mass755.20
IUPAC NameN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(O)(F)=S)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H35FN5O7PS/c1-47-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(48-2)20-16-28)49-22-32-31(51-52(39,46)53)21-33(50-32)44-24-42-34-35(40-23-41-36(34)44)43-37(45)25-9-5-3-6-10-25/h3-20,23-24,31-33H,21-22H2,1-2H3,(H,46,53)(H,40,41,43,45)/t31-,32+,33+,52?/m0/s1
InChIKeyNFSCSFIBCRVBPA-APXSLQGZSA-N
XLogP6.96
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.77
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide (CID 11967101) is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(O)(F)=S)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is NFSCSFIBCRVBPA-APXSLQGZSA-N. The full InChI is InChI=1S/C38H35FN5O7PS/c1-47-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(48-2)20-16-28)49-22-32-31(51-52(39,46)53)21-33(50-32)44-24-42-34-35(40-23-41-36(34)44)43-37(45)25-9-5-3-6-10-25/h3-20,23-24,31-33H,21-22H2,1-2H3,(H,46,53)(H,40,41,43,45)/t31-,32+,33+,52?/m0/s1.
What are the key properties of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 755.77 g/mol, XLogP of 6.96, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 11967101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).