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

C28H28F2N10O12P2 — CID 166630302

IUPAC[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-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]3COP(=O)(O)O[C@H]2[C@H]1F
InChIInChI=1S/C28H28F2N10O12P2/c29-16-20-15(50-26(16)39-10-37-18-22(31)33-8-35-24(18)39)7-47-54(44,48-12-45-28(41)13-4-2-1-3-5-13)52-21-14(6-46-53(42,43)51-20)49-27(17(21)30)40-11-38-19-23(32)34-9-36-25(19)40/h1-5,8-11,14-17,20-21,26-27H,6-7,12H2,(H,42,43)(H2,31,33,35)(H2,32,34,36)/t14-,15-,16-,17-,20-,21-,26-,27-,54+/m1/s1
InChIKeyLTCYIFYPCMCMPJ-WECGLMLBSA-N
MW796.53 g/mol
LogP2.16
Rot. Bonds6

About [(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-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,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-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 166630302) has the molecular formula C28H28F2N10O12P2 and a molecular weight of 796.53 g/mol. Its IUPAC name is [(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-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,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate
PubChem CID166630302
Molecular FormulaC28H28F2N10O12P2
Molecular Weight796.53 g/mol
Exact Mass796.13
IUPAC Name[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-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]3COP(=O)(O)O[C@H]2[C@H]1F
InChIInChI=1S/C28H28F2N10O12P2/c29-16-20-15(50-26(16)39-10-37-18-22(31)33-8-35-24(18)39)7-47-54(44,48-12-45-28(41)13-4-2-1-3-5-13)52-21-14(6-46-53(42,43)51-20)49-27(17(21)30)40-11-38-19-23(32)34-9-36-25(19)40/h1-5,8-11,14-17,20-21,26-27H,6-7,12H2,(H,42,43)(H2,31,33,35)(H2,32,34,36)/t14-,15-,16-,17-,20-,21-,26-,27-,54+/m1/s1
InChIKeyLTCYIFYPCMCMPJ-WECGLMLBSA-N
XLogP2.16
TPSA284.52 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.53
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-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,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-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,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate (CID 166630302) is [(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-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,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-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,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-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]3COP(=O)(O)O[C@H]2[C@H]1F.
What is the InChIKey of [(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-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 LTCYIFYPCMCMPJ-WECGLMLBSA-N. The full InChI is InChI=1S/C28H28F2N10O12P2/c29-16-20-15(50-26(16)39-10-37-18-22(31)33-8-35-24(18)39)7-47-54(44,48-12-45-28(41)13-4-2-1-3-5-13)52-21-14(6-46-53(42,43)51-20)49-27(17(21)30)40-11-38-19-23(32)34-9-36-25(19)40/h1-5,8-11,14-17,20-21,26-27H,6-7,12H2,(H,42,43)(H2,31,33,35)(H2,32,34,36)/t14-,15-,16-,17-,20-,21-,26-,27-,54+/m1/s1.
What are the key properties of [(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-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,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-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 796.53 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-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 166630302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).