N-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide

C51H54F2N5O8PS — CID 164843105

IUPACN-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide
SMILESC=C(C)[C@H]1CC[C@@]2(C)S[P@@](=O)(O[C@H]3[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4cccc(OC)c4)[C@@]3(C)C(C)(F)F)O[C@@H]2C1
InChIInChI=1S/C51H54F2N5O8PS/c1-32(2)34-25-26-48(3)40(27-34)65-67(60,68-48)66-43-47(58-31-56-42-44(54-30-55-45(42)58)57-46(59)33-15-10-8-11-16-33)64-41(49(43,4)50(5,52)53)29-63-51(35-17-12-9-13-18-35,36-21-23-38(61-6)24-22-36)37-19-14-20-39(28-37)62-7/h8-24,28,30-31,34,40-41,43,47H,1,25-27,29H2,2-7H3,(H,54,55,57,59)/t34-,40+,41+,43-,47+,48+,49+,51?,67+/m0/s1
InChIKeyAFAXVBHYJPDPST-APDMMTDHSA-N
MW966.06 g/mol
LogP11.42
Rot. Bonds15

About N-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide (PubChem CID 164843105) has the molecular formula C51H54F2N5O8PS and a molecular weight of 966.06 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide
PubChem CID164843105
Molecular FormulaC51H54F2N5O8PS
Molecular Weight966.06 g/mol
Exact Mass965.34
IUPAC NameN-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide
SMILESC=C(C)[C@H]1CC[C@@]2(C)S[P@@](=O)(O[C@H]3[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4cccc(OC)c4)[C@@]3(C)C(C)(F)F)O[C@@H]2C1
InChIInChI=1S/C51H54F2N5O8PS/c1-32(2)34-25-26-48(3)40(27-34)65-67(60,68-48)66-43-47(58-31-56-42-44(54-30-55-45(42)58)57-46(59)33-15-10-8-11-16-33)64-41(49(43,4)50(5,52)53)29-63-51(35-17-12-9-13-18-35,36-21-23-38(61-6)24-22-36)37-19-14-20-39(28-37)62-7/h8-24,28,30-31,34,40-41,43,47H,1,25-27,29H2,2-7H3,(H,54,55,57,59)/t34-,40+,41+,43-,47+,48+,49+,51?,67+/m0/s1
InChIKeyAFAXVBHYJPDPST-APDMMTDHSA-N
XLogP11.42
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.06
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

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N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
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N-[9-[(2R,3R,4R,5R)-4-[[(2R,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]-1-methylpyrrolidin-2-imine
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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide (CID 164843105) is N-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide is C=C(C)[C@H]1CC[C@@]2(C)S[P@@](=O)(O[C@H]3[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4cccc(OC)c4)[C@@]3(C)C(C)(F)F)O[C@@H]2C1.
What is the InChIKey of N-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is AFAXVBHYJPDPST-APDMMTDHSA-N. The full InChI is InChI=1S/C51H54F2N5O8PS/c1-32(2)34-25-26-48(3)40(27-34)65-67(60,68-48)66-43-47(58-31-56-42-44(54-30-55-45(42)58)57-46(59)33-15-10-8-11-16-33)64-41(49(43,4)50(5,52)53)29-63-51(35-17-12-9-13-18-35,36-21-23-38(61-6)24-22-36)37-19-14-20-39(28-37)62-7/h8-24,28,30-31,34,40-41,43,47H,1,25-27,29H2,2-7H3,(H,54,55,57,59)/t34-,40+,41+,43-,47+,48+,49+,51?,67+/m0/s1.
What are the key properties of N-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 966.06 g/mol, XLogP of 11.42, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5S)-3-[[(2S,3aR,6S,7aR)-3a-methyl-2-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-4-(1,1-difluoroethyl)-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 164843105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).