[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate

C99H102N13O21P — CID 59439011

IUPAC[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate
SMILESCCCOP(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)CCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)nc32)CC1OC(=O)CCC(C)=O)OC1C[C@H](n2cnc3c(NC(=O)c4ccc(CNC(=O)COC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)cc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C99H102N13O21P/c1-7-49-128-134(129-56-82-79(132-88(117)46-33-61(2)113)50-85(131-82)112-60-104-90-93(112)107-96(108-95(90)119)105-83(114)31-19-47-109(3)97(120)125-53-77-73-27-15-11-23-69(73)70-24-12-16-28-74(70)77)133-80-51-86(130-81(80)55-127-99(64-21-9-8-10-22-64,65-38-42-67(122-5)43-39-65)66-40-44-68(123-6)45-41-66)111-59-103-89-91(101-58-102-92(89)111)106-94(118)63-36-34-62(35-37-63)52-100-84(115)57-124-87(116)32-20-48-110(4)98(121)126-54-78-75-29-17-13-25-71(75)72-26-14-18-30-76(72)78/h8-18,21-30,34-45,58-60,77-82,85-86H,7,19-20,31-33,46-57H2,1-6H3,(H,100,115)(H,101,102,106,118)(H2,105,107,108,114,119)/t79?,80?,81-,82-,85-,86-,134?/m1/s1
InChIKeyYPHWWHKMYCIYMI-NVNWZPHJSA-N
MW1840.95 g/mol
LogP14.57
Rot. Bonds41

About [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate

[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate (PubChem CID 59439011) has the molecular formula C99H102N13O21P and a molecular weight of 1840.95 g/mol. Its IUPAC name is [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate
PubChem CID59439011
Molecular FormulaC99H102N13O21P
Molecular Weight1840.95 g/mol
Exact Mass1839.71
IUPAC Name[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate
SMILESCCCOP(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)CCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)nc32)CC1OC(=O)CCC(C)=O)OC1C[C@H](n2cnc3c(NC(=O)c4ccc(CNC(=O)COC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)cc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C99H102N13O21P/c1-7-49-128-134(129-56-82-79(132-88(117)46-33-61(2)113)50-85(131-82)112-60-104-90-93(112)107-96(108-95(90)119)105-83(114)31-19-47-109(3)97(120)125-53-77-73-27-15-11-23-69(73)70-24-12-16-28-74(70)77)133-80-51-86(130-81(80)55-127-99(64-21-9-8-10-22-64,65-38-42-67(122-5)43-39-65)66-40-44-68(123-6)45-41-66)111-59-103-89-91(101-58-102-92(89)111)106-94(118)63-36-34-62(35-37-63)52-100-84(115)57-124-87(116)32-20-48-110(4)98(121)126-54-78-75-29-17-13-25-71(75)72-26-14-18-30-76(72)78/h8-18,21-30,34-45,58-60,77-82,85-86H,7,19-20,31-33,46-57H2,1-6H3,(H,100,115)(H,101,102,106,118)(H2,105,107,108,114,119)/t79?,80?,81-,82-,85-,86-,134?/m1/s1
InChIKeyYPHWWHKMYCIYMI-NVNWZPHJSA-N
XLogP14.57
TPSA397.06 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds41
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001840.95
LogP ≤ 514.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 16150648
[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 137283936
[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 137283937
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate
CID 59386130
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate;[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] 2-isocyanoethyl phosphate;ethane
CID 91149625
N-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 134543859
bis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
CID 135312772
bis[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
CID 135312970
[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 137102446
[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 137102462
[(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 137102483
[(2R,3S,4S,5R)-5-[[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 137102509

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate (CID 59439011) is [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate is CCCOP(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)CCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)nc32)CC1OC(=O)CCC(C)=O)OC1C[C@H](n2cnc3c(NC(=O)c4ccc(CNC(=O)COC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)cc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate?
The InChIKey is YPHWWHKMYCIYMI-NVNWZPHJSA-N. The full InChI is InChI=1S/C99H102N13O21P/c1-7-49-128-134(129-56-82-79(132-88(117)46-33-61(2)113)50-85(131-82)112-60-104-90-93(112)107-96(108-95(90)119)105-83(114)31-19-47-109(3)97(120)125-53-77-73-27-15-11-23-69(73)70-24-12-16-28-74(70)77)133-80-51-86(130-81(80)55-127-99(64-21-9-8-10-22-64,65-38-42-67(122-5)43-39-65)66-40-44-68(123-6)45-41-66)111-59-103-89-91(101-58-102-92(89)111)106-94(118)63-36-34-62(35-37-63)52-100-84(115)57-124-87(116)32-20-48-110(4)98(121)126-54-78-75-29-17-13-25-71(75)72-26-14-18-30-76(72)78/h8-18,21-30,34-45,58-60,77-82,85-86H,7,19-20,31-33,46-57H2,1-6H3,(H,100,115)(H,101,102,106,118)(H2,105,107,108,114,119)/t79?,80?,81-,82-,85-,86-,134?/m1/s1.
What are the key properties of [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate?
[(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate has a molecular weight of 1840.95 g/mol, XLogP of 14.57, 41 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyloxy]acetyl]amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-propoxyphosphanyl]oxymethyl]-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 59439011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).