N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide

C44H48FN6O6P — CID 10876541

IUPACN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(F)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H48FN6O6P/c1-29(2)51(30(3)4)58(45)57-37-25-39(50-28-48-40-41(46-27-47-42(40)50)49-43(52)31-13-9-7-10-14-31)56-38(37)26-55-44(32-15-11-8-12-16-32,33-17-21-35(53-5)22-18-33)34-19-23-36(54-6)24-20-34/h7-24,27-30,37-39H,25-26H2,1-6H3,(H,46,47,49,52)/t37-,38+,39+,58?/m0/s1
InChIKeyOSBCWVBXMJWPGX-CNGLVTPWSA-N
MW806.88 g/mol
LogP9.09
Rot. Bonds16

About N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 10876541) has the molecular formula C44H48FN6O6P and a molecular weight of 806.88 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID10876541
Molecular FormulaC44H48FN6O6P
Molecular Weight806.88 g/mol
Exact Mass806.34
IUPAC NameN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(F)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H48FN6O6P/c1-29(2)51(30(3)4)58(45)57-37-25-39(50-28-48-40-41(46-27-47-42(40)50)49-43(52)31-13-9-7-10-14-31)56-38(37)26-55-44(32-15-11-8-12-16-32,33-17-21-35(53-5)22-18-33)34-19-23-36(54-6)24-20-34/h7-24,27-30,37-39H,25-26H2,1-6H3,(H,46,47,49,52)/t37-,38+,39+,58?/m0/s1
InChIKeyOSBCWVBXMJWPGX-CNGLVTPWSA-N
XLogP9.09
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.88
LogP ≤ 59.09
H-Bond Donors ≤ 51
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-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide (CID 10876541) is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]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-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]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(F)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is OSBCWVBXMJWPGX-CNGLVTPWSA-N. The full InChI is InChI=1S/C44H48FN6O6P/c1-29(2)51(30(3)4)58(45)57-37-25-39(50-28-48-40-41(46-27-47-42(40)50)49-43(52)31-13-9-7-10-14-31)56-38(37)26-55-44(32-15-11-8-12-16-32,33-17-21-35(53-5)22-18-33)34-19-23-36(54-6)24-20-34/h7-24,27-30,37-39H,25-26H2,1-6H3,(H,46,47,49,52)/t37-,38+,39+,58?/m0/s1.
What are the key properties of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 806.88 g/mol, XLogP of 9.09, 16 rotatable bonds, 1 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-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 10876541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).