[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate

C39H50F2N10O13P2 — CID 168510567

IUPAC[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate
SMILESCC1(C(=O)OCOP2(=O)C=C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)(OCOC(=O)C3(C)CCCCC3)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3O2)CCCCC1
InChIInChI=1S/C39H50F2N10O13P2/c1-38(10-5-3-6-11-38)36(52)56-20-59-65(54)14-9-22-28(24(40)34(61-22)50-18-48-26-30(42)44-16-46-32(26)50)64-66(55,60-21-57-37(53)39(2)12-7-4-8-13-39)58-15-23-29(63-65)25(41)35(62-23)51-19-49-27-31(43)45-17-47-33(27)51/h9,14,16-19,22-25,28-29,34-35H,3-8,10-13,15,20-21H2,1-2H3,(H2,42,44,46)(H2,43,45,47)/t22-,23-,24-,25-,28-,29-,34-,35-,65?,66?/m1/s1
InChIKeyBOURUQSKBIBXRG-STXGDPECSA-N
MW966.83 g/mol
LogP5.89
Rot. Bonds10

About [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate

[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate (PubChem CID 168510567) has the molecular formula C39H50F2N10O13P2 and a molecular weight of 966.83 g/mol. Its IUPAC name is [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate
PubChem CID168510567
Molecular FormulaC39H50F2N10O13P2
Molecular Weight966.83 g/mol
Exact Mass966.30
IUPAC Name[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate
SMILESCC1(C(=O)OCOP2(=O)C=C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)(OCOC(=O)C3(C)CCCCC3)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3O2)CCCCC1
InChIInChI=1S/C39H50F2N10O13P2/c1-38(10-5-3-6-11-38)36(52)56-20-59-65(54)14-9-22-28(24(40)34(61-22)50-18-48-26-30(42)44-16-46-32(26)50)64-66(55,60-21-57-37(53)39(2)12-7-4-8-13-39)58-15-23-29(63-65)25(41)35(62-23)51-19-49-27-31(43)45-17-47-33(27)51/h9,14,16-19,22-25,28-29,34-35H,3-8,10-13,15,20-21H2,1-2H3,(H2,42,44,46)(H2,43,45,47)/t22-,23-,24-,25-,28-,29-,34-,35-,65?,66?/m1/s1
InChIKeyBOURUQSKBIBXRG-STXGDPECSA-N
XLogP5.89
TPSA290.59 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.83
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

[(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate
CID 169074174
[(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate
CID 174009212
[(15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate
CID 129202890
[(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate
CID 162391151
[(1R,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate
CID 170179384
(1S,6R,8R,9S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 122451791
(1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129202883
2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid
CID 118550416
(6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 149392605
9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
CID 162453915
(3S,6R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-3-carbothialdehyde
CID 129203009
[(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] butanoate
CID 3036950

Frequently Asked Questions

What is the IUPAC name of [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate?
The IUPAC name of [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate (CID 168510567) is [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate?
The canonical SMILES for [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate is CC1(C(=O)OCOP2(=O)C=C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)(OCOC(=O)C3(C)CCCCC3)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3O2)CCCCC1.
What is the InChIKey of [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate?
The InChIKey is BOURUQSKBIBXRG-STXGDPECSA-N. The full InChI is InChI=1S/C39H50F2N10O13P2/c1-38(10-5-3-6-11-38)36(52)56-20-59-65(54)14-9-22-28(24(40)34(61-22)50-18-48-26-30(42)44-16-46-32(26)50)64-66(55,60-21-57-37(53)39(2)12-7-4-8-13-39)58-15-23-29(63-65)25(41)35(62-23)51-19-49-27-31(43)45-17-47-33(27)51/h9,14,16-19,22-25,28-29,34-35H,3-8,10-13,15,20-21H2,1-2H3,(H2,42,44,46)(H2,43,45,47)/t22-,23-,24-,25-,28-,29-,34-,35-,65?,66?/m1/s1.
What are the key properties of [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate?
[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate has a molecular weight of 966.83 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 168510567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).