N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C52H58FN11O12 — CID 170333767

IUPACN-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OC)[C@@H]2CC(=O)NC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H58FN11O12/c1-26(2)44(67)59-50-57-42-38(46(69)61-50)55-24-63(42)48-37(53)40(66)34(75-48)22-54-36(65)21-33-35(76-49(41(33)73-7)64-25-56-39-43(64)58-51(62-47(39)70)60-45(68)27(3)4)23-74-52(28-11-9-8-10-12-28,29-13-17-31(71-5)18-14-29)30-15-19-32(72-6)20-16-30/h8-20,24-27,33-35,37,40-41,48-49,66H,21-23H2,1-7H3,(H,54,65)(H2,57,59,61,67,69)(H2,58,60,62,68,70)/t33-,34-,35-,37-,40-,41-,48-,49-/m1/s1
InChIKeyFAVGOKIZNDXYIT-MHXSPFIFSA-N
MW1048.10 g/mol
LogP4.10
Rot. Bonds19

About N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 170333767) has the molecular formula C52H58FN11O12 and a molecular weight of 1048.10 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID170333767
Molecular FormulaC52H58FN11O12
Molecular Weight1048.10 g/mol
Exact Mass1047.43
IUPAC NameN-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OC)[C@@H]2CC(=O)NC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H58FN11O12/c1-26(2)44(67)59-50-57-42-38(46(69)61-50)55-24-63(42)48-37(53)40(66)34(75-48)22-54-36(65)21-33-35(76-49(41(33)73-7)64-25-56-39-43(64)58-51(62-47(39)70)60-45(68)27(3)4)23-74-52(28-11-9-8-10-12-28,29-13-17-31(71-5)18-14-29)30-15-19-32(72-6)20-16-30/h8-20,24-27,33-35,37,40-41,48-49,66H,21-23H2,1-7H3,(H,54,65)(H2,57,59,61,67,69)(H2,58,60,62,68,70)/t33-,34-,35-,37-,40-,41-,48-,49-/m1/s1
InChIKeyFAVGOKIZNDXYIT-MHXSPFIFSA-N
XLogP4.10
TPSA290.05 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.10
LogP ≤ 54.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 170333767) is N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OC)[C@@H]2CC(=O)NC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is FAVGOKIZNDXYIT-MHXSPFIFSA-N. The full InChI is InChI=1S/C52H58FN11O12/c1-26(2)44(67)59-50-57-42-38(46(69)61-50)55-24-63(42)48-37(53)40(66)34(75-48)22-54-36(65)21-33-35(76-49(41(33)73-7)64-25-56-39-43(64)58-51(62-47(39)70)60-45(68)27(3)4)23-74-52(28-11-9-8-10-12-28,29-13-17-31(71-5)18-14-29)30-15-19-32(72-6)20-16-30/h8-20,24-27,33-35,37,40-41,48-49,66H,21-23H2,1-7H3,(H,54,65)(H2,57,59,61,67,69)(H2,58,60,62,68,70)/t33-,34-,35-,37-,40-,41-,48-,49-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 1048.10 g/mol, XLogP of 4.10, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 170333767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).