(1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol

C19H21FN10O9P2S2 — CID 147203794

IUPAC(1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@H](O[C@H]3n3cnc4c(N)ncnc43)OP(=O)(S)O[C@H]2[C@H]1F
InChIInChI=1S/C19H21FN10O9P2S2/c20-7-11-6(35-17(7)29-4-27-8-13(21)23-2-25-15(8)29)1-34-40(32,42)38-12-10(31)19(39-41(33,43)37-11)36-18(12)30-5-28-9-14(22)24-3-26-16(9)30/h2-7,10-12,17-19,31H,1H2,(H,32,42)(H,33,43)(H2,21,23,25)(H2,22,24,26)/t6-,7-,10+,11-,12-,17-,18-,19-,40?,41?/m1/s1
InChIKeyCDVYAOUOTAHMFW-FGWBJPDESA-N
MW678.52 g/mol
LogP0.35
Rot. Bonds2

About (1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol

(1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol (PubChem CID 147203794) has the molecular formula C19H21FN10O9P2S2 and a molecular weight of 678.52 g/mol. Its IUPAC name is (1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol.

Molecular Properties

Compound Name(1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol
PubChem CID147203794
Molecular FormulaC19H21FN10O9P2S2
Molecular Weight678.52 g/mol
Exact Mass678.04
IUPAC Name(1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@H](O[C@H]3n3cnc4c(N)ncnc43)OP(=O)(S)O[C@H]2[C@H]1F
InChIInChI=1S/C19H21FN10O9P2S2/c20-7-11-6(35-17(7)29-4-27-8-13(21)23-2-25-15(8)29)1-34-40(32,42)38-12-10(31)19(39-41(33,43)37-11)36-18(12)30-5-28-9-14(22)24-3-26-16(9)30/h2-7,10-12,17-19,31H,1H2,(H,32,42)(H,33,43)(H2,21,23,25)(H2,22,24,26)/t6-,7-,10+,11-,12-,17-,18-,19-,40?,41?/m1/s1
InChIKeyCDVYAOUOTAHMFW-FGWBJPDESA-N
XLogP0.35
TPSA252.15 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.52
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol with MolForge

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Launch Full Analysis

Related Compounds

(6R,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 137200219
(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129193846
9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
CID 162200569
(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
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
CID 164968928
(1S,6R,8R,9R,10S,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 155062730
(1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 138569277
CID 165414728
CID 165414728
CID 155627843
CID 155627843
(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 160636763
(1S,6R,8R,10S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 160908369
(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

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol?
The IUPAC name of (1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol (CID 147203794) is (1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol.
What is the SMILES notation for (1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol?
The canonical SMILES for (1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@H](O[C@H]3n3cnc4c(N)ncnc43)OP(=O)(S)O[C@H]2[C@H]1F.
What is the InChIKey of (1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol?
The InChIKey is CDVYAOUOTAHMFW-FGWBJPDESA-N. The full InChI is InChI=1S/C19H21FN10O9P2S2/c20-7-11-6(35-17(7)29-4-27-8-13(21)23-2-25-15(8)29)1-34-40(32,42)38-12-10(31)19(39-41(33,43)37-11)36-18(12)30-5-28-9-14(22)24-3-26-16(9)30/h2-7,10-12,17-19,31H,1H2,(H,32,42)(H,33,43)(H2,21,23,25)(H2,22,24,26)/t6-,7-,10+,11-,12-,17-,18-,19-,40?,41?/m1/s1.
What are the key properties of (1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol?
(1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol has a molecular weight of 678.52 g/mol, XLogP of 0.35, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol is sourced from PubChem (CID 147203794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).