[4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate

C46H45FN9O8PS — CID 174204639

IUPAC[4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate
SMILESCCO[P@@](=O)(O[C@@H]1C(C)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1F)SCc1ccc(OC(=O)c2ccc(OCCn3nnc4c3-c3ccccc3CN(C(=O)CC)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C46H45FN9O8PS/c1-4-37(57)54-24-31-10-6-7-11-34(31)41-39(35-12-8-9-13-36(35)54)52-53-56(41)22-23-60-32-20-16-30(17-21-32)46(58)63-33-18-14-29(15-19-33)25-66-65(59,61-5-2)64-42-28(3)62-45(38(42)47)55-27-51-40-43(48)49-26-50-44(40)55/h6-21,26-28,38,42,45H,4-5,22-25H2,1-3H3,(H2,48,49,50)/t28?,38-,42-,45-,65+/m1/s1
InChIKeyHPAKBNSRPDHHIG-NIACGVQUSA-N
MW933.96 g/mol
LogP8.61
Rot. Bonds15

About [4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate

[4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate (PubChem CID 174204639) has the molecular formula C46H45FN9O8PS and a molecular weight of 933.96 g/mol. Its IUPAC name is [4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate.

Molecular Properties

Compound Name[4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate
PubChem CID174204639
Molecular FormulaC46H45FN9O8PS
Molecular Weight933.96 g/mol
Exact Mass933.28
IUPAC Name[4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate
SMILESCCO[P@@](=O)(O[C@@H]1C(C)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1F)SCc1ccc(OC(=O)c2ccc(OCCn3nnc4c3-c3ccccc3CN(C(=O)CC)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C46H45FN9O8PS/c1-4-37(57)54-24-31-10-6-7-11-34(31)41-39(35-12-8-9-13-36(35)54)52-53-56(41)22-23-60-32-20-16-30(17-21-32)46(58)63-33-18-14-29(15-19-33)25-66-65(59,61-5-2)64-42-28(3)62-45(38(42)47)55-27-51-40-43(48)49-26-50-44(40)55/h6-21,26-28,38,42,45H,4-5,22-25H2,1-3H3,(H2,48,49,50)/t28?,38-,42-,45-,65+/m1/s1
InChIKeyHPAKBNSRPDHHIG-NIACGVQUSA-N
XLogP8.61
TPSA200.93 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.96
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate?
The IUPAC name of [4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate (CID 174204639) is [4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate.
What is the SMILES notation for [4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate?
The canonical SMILES for [4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate is CCO[P@@](=O)(O[C@@H]1C(C)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1F)SCc1ccc(OC(=O)c2ccc(OCCn3nnc4c3-c3ccccc3CN(C(=O)CC)c3ccccc3-4)cc2)cc1.
What is the InChIKey of [4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate?
The InChIKey is HPAKBNSRPDHHIG-NIACGVQUSA-N. The full InChI is InChI=1S/C46H45FN9O8PS/c1-4-37(57)54-24-31-10-6-7-11-34(31)41-39(35-12-8-9-13-36(35)54)52-53-56(41)22-23-60-32-20-16-30(17-21-32)46(58)63-33-18-14-29(15-19-33)25-66-65(59,61-5-2)64-42-28(3)62-45(38(42)47)55-27-51-40-43(48)49-26-50-44(40)55/h6-21,26-28,38,42,45H,4-5,22-25H2,1-3H3,(H2,48,49,50)/t28?,38-,42-,45-,65+/m1/s1.
What are the key properties of [4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate?
[4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate has a molecular weight of 933.96 g/mol, XLogP of 8.61, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-ethoxyphosphoryl]sulfanylmethyl]phenyl] 4-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate is sourced from PubChem (CID 174204639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).