[(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate

C69H72N7O13P — CID 16754004

IUPAC[(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
SMILESC=CCOc1nc(N[C@@H]2c3c(cc4ccc5cccc6ccc3c4c56)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)nc2c1ncn2[C@H]1C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1
InChIInChI=1S/C69H72N7O13P/c1-11-34-82-67-62-66(73-68(74-67)72-61-60-53-32-23-46-18-15-17-45-21-22-47(59(53)58(45)46)36-54(60)63(85-42(6)77)65(87-44(8)79)64(61)86-43(7)78)75(39-71-62)57-37-55(89-90(84-35-16-33-70)76(40(2)3)41(4)5)56(88-57)38-83-69(48-19-13-12-14-20-48,49-24-28-51(80-9)29-25-49)50-26-30-52(81-10)31-27-50/h11-15,17-32,36,39-41,55-57,61,63-65H,1,16,34-35,37-38H2,2-10H3,(H,72,73,74)/t55-,56+,57+,61+,63+,64+,65-,90?/m0/s1
InChIKeyLEBUQQCEMFJQKO-XVEVUDDISA-N
MW1238.34 g/mol
LogP12.90
Rot. Bonds25

About [(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate

[(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate (PubChem CID 16754004) has the molecular formula C69H72N7O13P and a molecular weight of 1238.34 g/mol. Its IUPAC name is [(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate.

Molecular Properties

Compound Name[(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
PubChem CID16754004
Molecular FormulaC69H72N7O13P
Molecular Weight1238.34 g/mol
Exact Mass1237.49
IUPAC Name[(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
SMILESC=CCOc1nc(N[C@@H]2c3c(cc4ccc5cccc6ccc3c4c56)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)nc2c1ncn2[C@H]1C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1
InChIInChI=1S/C69H72N7O13P/c1-11-34-82-67-62-66(73-68(74-67)72-61-60-53-32-23-46-18-15-17-45-21-22-47(59(53)58(45)46)36-54(60)63(85-42(6)77)65(87-44(8)79)64(61)86-43(7)78)75(39-71-62)57-37-55(89-90(84-35-16-33-70)76(40(2)3)41(4)5)56(88-57)38-83-69(48-19-13-12-14-20-48,49-24-28-51(80-9)29-25-49)50-26-30-52(81-10)31-27-50/h11-15,17-32,36,39-41,55-57,61,63-65H,1,16,34-35,37-38H2,2-10H3,(H,72,73,74)/t55-,56+,57+,61+,63+,64+,65-,90?/m0/s1
InChIKeyLEBUQQCEMFJQKO-XVEVUDDISA-N
XLogP12.90
TPSA226.17 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.34
LogP ≤ 512.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate 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

[(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
CID 16753620
[(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate
CID 11040382
[(7S,8R,9S,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
CID 16755077
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide
CID 101062276
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 165366740
N-[7-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]acetamide
CID 101065540
N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-2-methylpropanamide
CID 172642912
9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-(methylcarbamothioylamino)-N,N-diphenylpurine-6-carboxamide
CID 102318485
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(naphthalen-2-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 135427037
[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]purin-6-yl] N,N-diphenylcarbamate
CID 102002853
N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 172642916
3-[[(2S,3R,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 137287579

Frequently Asked Questions

What is the IUPAC name of [(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?
The IUPAC name of [(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate (CID 16754004) is [(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate.
What is the SMILES notation for [(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?
The canonical SMILES for [(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate is C=CCOc1nc(N[C@@H]2c3c(cc4ccc5cccc6ccc3c4c56)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)nc2c1ncn2[C@H]1C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1.
What is the InChIKey of [(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?
The InChIKey is LEBUQQCEMFJQKO-XVEVUDDISA-N. The full InChI is InChI=1S/C69H72N7O13P/c1-11-34-82-67-62-66(73-68(74-67)72-61-60-53-32-23-46-18-15-17-45-21-22-47(59(53)58(45)46)36-54(60)63(85-42(6)77)65(87-44(8)79)64(61)86-43(7)78)75(39-71-62)57-37-55(89-90(84-35-16-33-70)76(40(2)3)41(4)5)56(88-57)38-83-69(48-19-13-12-14-20-48,49-24-28-51(80-9)29-25-49)50-26-30-52(81-10)31-27-50/h11-15,17-32,36,39-41,55-57,61,63-65H,1,16,34-35,37-38H2,2-10H3,(H,72,73,74)/t55-,56+,57+,61+,63+,64+,65-,90?/m0/s1.
What are the key properties of [(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?
[(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate has a molecular weight of 1238.34 g/mol, XLogP of 12.90, 25 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S,9R,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate is sourced from PubChem (CID 16754004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).