[(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate

C26H33FN10O13P2S — CID 129203076

IUPAC[(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate
SMILESCOP1(=O)OCC2OC(n3cnc4c(N)ncnc43)[C@@H](OP(=O)(SCOC(=O)OC(C)C)OCC3OC(n4cnc5c(N)ncnc54)[C@@H](F)C3O1)C2O
InChIInChI=1S/C26H33FN10O13P2S/c1-11(2)46-26(39)43-10-53-52(41)45-5-13-18(14(27)24(48-13)36-8-34-15-20(28)30-6-32-22(15)36)49-51(40,42-3)44-4-12-17(38)19(50-52)25(47-12)37-9-35-16-21(29)31-7-33-23(16)37/h6-9,11-14,17-19,24-25,38H,4-5,10H2,1-3H3,(H2,28,30,32)(H2,29,31,33)/t12?,13?,14-,17?,18?,19-,24?,25?,51?,52?/m0/s1
InChIKeyOMDCGYITJNXGET-XVRANPRGSA-N
MW806.62 g/mol
LogP2.26
Rot. Bonds7

About [(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate

[(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate (PubChem CID 129203076) has the molecular formula C26H33FN10O13P2S and a molecular weight of 806.62 g/mol. Its IUPAC name is [(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate
PubChem CID129203076
Molecular FormulaC26H33FN10O13P2S
Molecular Weight806.62 g/mol
Exact Mass806.14
IUPAC Name[(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate
SMILESCOP1(=O)OCC2OC(n3cnc4c(N)ncnc43)[C@@H](OP(=O)(SCOC(=O)OC(C)C)OCC3OC(n4cnc5c(N)ncnc54)[C@@H](F)C3O1)C2O
InChIInChI=1S/C26H33FN10O13P2S/c1-11(2)46-26(39)43-10-53-52(41)45-5-13-18(14(27)24(48-13)36-8-34-15-20(28)30-6-32-22(15)36)49-51(40,42-3)44-4-12-17(38)19(50-52)25(47-12)37-9-35-16-21(29)31-7-33-23(16)37/h6-9,11-14,17-19,24-25,38H,4-5,10H2,1-3H3,(H2,28,30,32)(H2,29,31,33)/t12?,13?,14-,17?,18?,19-,24?,25?,51?,52?/m0/s1
InChIKeyOMDCGYITJNXGET-XVRANPRGSA-N
XLogP2.26
TPSA293.75 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.62
LogP ≤ 52.26
H-Bond Donors ≤ 53
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 [(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate with MolForge

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Related Compounds

[(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate
CID 129202892
[(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,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
(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
[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate
CID 158801438
(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
[(6R)-8,17-bis(2-amino-6-oxo-1H-purin-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 137200225
(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 126567574
2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 137200218
[(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(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]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate
CID 155027177
[(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate
CID 167058347
(6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129203179

Frequently Asked Questions

What is the IUPAC name of [(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate?
The IUPAC name of [(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate (CID 129203076) is [(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate.
What is the SMILES notation for [(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate?
The canonical SMILES for [(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate is COP1(=O)OCC2OC(n3cnc4c(N)ncnc43)[C@@H](OP(=O)(SCOC(=O)OC(C)C)OCC3OC(n4cnc5c(N)ncnc54)[C@@H](F)C3O1)C2O.
What is the InChIKey of [(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate?
The InChIKey is OMDCGYITJNXGET-XVRANPRGSA-N. The full InChI is InChI=1S/C26H33FN10O13P2S/c1-11(2)46-26(39)43-10-53-52(41)45-5-13-18(14(27)24(48-13)36-8-34-15-20(28)30-6-32-22(15)36)49-51(40,42-3)44-4-12-17(38)19(50-52)25(47-12)37-9-35-16-21(29)31-7-33-23(16)37/h6-9,11-14,17-19,24-25,38H,4-5,10H2,1-3H3,(H2,28,30,32)(H2,29,31,33)/t12?,13?,14-,17?,18?,19-,24?,25?,51?,52?/m0/s1.
What are the key properties of [(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate?
[(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate has a molecular weight of 806.62 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S)-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]sulfanylmethyl propan-2-yl carbonate is sourced from PubChem (CID 129203076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).