[(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate

C31H40FN9O19P2 — CID 137201019

IUPAC[(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate
SMILESCc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(OCOC(=O)OC(C)C)OC4[C@@H](O)[C@@H](COP(=O)(OCOC(=O)OC(C)C)OC3[C@@H]2F)O[C@H]4n2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1
InChIInChI=1S/C31H40FN9O19P2/c1-12(2)55-30(45)49-10-53-61(47)51-6-15-20(42)22(28(57-15)41-9-35-19-24(41)38-29(33)39-26(19)44)60-62(48,54-11-50-31(46)56-13(3)4)52-7-16-21(59-61)17(32)27(58-16)40-8-34-18-23(40)36-14(5)37-25(18)43/h8-9,12-13,15-17,20-22,27-28,42H,6-7,10-11H2,1-5H3,(H,36,37,43)(H3,33,38,39,44)/t15-,16-,17+,20+,21?,22?,27-,28-,61?,62?/m1/s1
InChIKeyLWHSXCAADFFVNG-UYKOUXBYSA-N
MW923.65 g/mol
LogP1.74
Rot. Bonds10

About [(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate

[(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate (PubChem CID 137201019) has the molecular formula C31H40FN9O19P2 and a molecular weight of 923.65 g/mol. Its IUPAC name is [(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate
PubChem CID137201019
Molecular FormulaC31H40FN9O19P2
Molecular Weight923.65 g/mol
Exact Mass923.19
IUPAC Name[(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate
SMILESCc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(OCOC(=O)OC(C)C)OC4[C@@H](O)[C@@H](COP(=O)(OCOC(=O)OC(C)C)OC3[C@@H]2F)O[C@H]4n2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1
InChIInChI=1S/C31H40FN9O19P2/c1-12(2)55-30(45)49-10-53-61(47)51-6-15-20(42)22(28(57-15)41-9-35-19-24(41)38-29(33)39-26(19)44)60-62(48,54-11-50-31(46)56-13(3)4)52-7-16-21(59-61)17(32)27(58-16)40-8-34-18-23(40)36-14(5)37-25(18)43/h8-9,12-13,15-17,20-22,27-28,42H,6-7,10-11H2,1-5H3,(H,36,37,43)(H3,33,38,39,44)/t15-,16-,17+,20+,21?,22?,27-,28-,61?,62?/m1/s1
InChIKeyLWHSXCAADFFVNG-UYKOUXBYSA-N
XLogP1.74
TPSA352.43 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.65
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate with MolForge

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Related Compounds

[(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
[(6R,8R,9S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxycarbonyloxymethoxy)-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]oxymethyl propan-2-yl carbonate
CID 137201023
[(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
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
[(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl acetate
CID 166011449
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
CID 157176732
[(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
2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 137132364
2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-amino-2-chloropurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 170925949
[(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate
CID 158858553
2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 137184239
2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-[6-amino-2-(methylamino)purin-9-yl]-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 170925950

Frequently Asked Questions

What is the IUPAC name of [(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate (CID 137201019) is [(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate is Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(OCOC(=O)OC(C)C)OC4[C@@H](O)[C@@H](COP(=O)(OCOC(=O)OC(C)C)OC3[C@@H]2F)O[C@H]4n2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1.
What is the InChIKey of [(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate?
The InChIKey is LWHSXCAADFFVNG-UYKOUXBYSA-N. The full InChI is InChI=1S/C31H40FN9O19P2/c1-12(2)55-30(45)49-10-53-61(47)51-6-15-20(42)22(28(57-15)41-9-35-19-24(41)38-29(33)39-26(19)44)60-62(48,54-11-50-31(46)56-13(3)4)52-7-16-21(59-61)17(32)27(58-16)40-8-34-18-23(40)36-14(5)37-25(18)43/h8-9,12-13,15-17,20-22,27-28,42H,6-7,10-11H2,1-5H3,(H,36,37,43)(H3,33,38,39,44)/t15-,16-,17+,20+,21?,22?,27-,28-,61?,62?/m1/s1.
What are the key properties of [(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate?
[(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate has a molecular weight of 923.65 g/mol, XLogP of 1.74, 10 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-18-hydroxy-8-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 137201019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).