[(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate

C36H34F2N10O14P2 — CID 166633643

IUPAC[(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCOC(=O)c3ccccc3)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(OCOC(=O)c3ccccc3)O[C@H]2[C@H]1F
InChIInChI=1S/C36H34F2N10O14P2/c37-23-27-22(60-33(23)47-15-45-25-29(39)41-13-43-31(25)47)12-56-64(52,58-18-54-36(50)20-9-5-2-6-10-20)62-28-21(59-34(24(28)38)48-16-46-26-30(40)42-14-44-32(26)48)11-55-63(51,61-27)57-17-53-35(49)19-7-3-1-4-8-19/h1-10,13-16,21-24,27-28,33-34H,11-12,17-18H2,(H2,39,41,43)(H2,40,42,44)/t21-,22-,23-,24-,27-,28-,33-,34-,63-,64+/m1/s1
InChIKeyVXYRMCPXLZELMV-MRVPWCHISA-N
MW930.67 g/mol
LogP4.00
Rot. Bonds10

About [(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate

[(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate (PubChem CID 166633643) has the molecular formula C36H34F2N10O14P2 and a molecular weight of 930.67 g/mol. Its IUPAC name is [(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate.

Molecular Properties

Compound Name[(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate
PubChem CID166633643
Molecular FormulaC36H34F2N10O14P2
Molecular Weight930.67 g/mol
Exact Mass930.17
IUPAC Name[(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCOC(=O)c3ccccc3)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(OCOC(=O)c3ccccc3)O[C@H]2[C@H]1F
InChIInChI=1S/C36H34F2N10O14P2/c37-23-27-22(60-33(23)47-15-45-25-29(39)41-13-43-31(25)47)12-56-64(52,58-18-54-36(50)20-9-5-2-6-10-20)62-28-21(59-34(24(28)38)48-16-46-26-30(40)42-14-44-32(26)48)11-55-63(51,61-27)57-17-53-35(49)19-7-3-1-4-8-19/h1-10,13-16,21-24,27-28,33-34H,11-12,17-18H2,(H2,39,41,43)(H2,40,42,44)/t21-,22-,23-,24-,27-,28-,33-,34-,63-,64+/m1/s1
InChIKeyVXYRMCPXLZELMV-MRVPWCHISA-N
XLogP4.00
TPSA299.82 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.67
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate?
The IUPAC name of [(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate (CID 166633643) is [(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate.
What is the SMILES notation for [(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate?
The canonical SMILES for [(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCOC(=O)c3ccccc3)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(OCOC(=O)c3ccccc3)O[C@H]2[C@H]1F.
What is the InChIKey of [(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate?
The InChIKey is VXYRMCPXLZELMV-MRVPWCHISA-N. The full InChI is InChI=1S/C36H34F2N10O14P2/c37-23-27-22(60-33(23)47-15-45-25-29(39)41-13-43-31(25)47)12-56-64(52,58-18-54-36(50)20-9-5-2-6-10-20)62-28-21(59-34(24(28)38)48-16-46-26-30(40)42-14-44-32(26)48)11-55-63(51,61-27)57-17-53-35(49)19-7-3-1-4-8-19/h1-10,13-16,21-24,27-28,33-34H,11-12,17-18H2,(H2,39,41,43)(H2,40,42,44)/t21-,22-,23-,24-,27-,28-,33-,34-,63-,64+/m1/s1.
What are the key properties of [(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate?
[(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate has a molecular weight of 930.67 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate is sourced from PubChem (CID 166633643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).