9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine

C23H27F2N9O6P2S2 — CID 165044820

IUPAC9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
SMILESNc1ccnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@@H]3C(F)[C@H](n4cnc5c(N)ncnc54)C[C@@H]3COP(O)(=S)O[C@@H]2C1F
InChIInChI=1S/C23H27F2N9O6P2S2/c24-15-13(33-8-31-17-12(26)1-2-28-22(17)33)3-10-5-37-42(36,44)40-20-11(6-38-41(35,43)39-19(10)15)4-14(16(20)25)34-9-32-18-21(27)29-7-30-23(18)34/h1-2,7-11,13-16,19-20H,3-6H2,(H2,26,28)(H,35,43)(H,36,44)(H2,27,29,30)/t10-,11-,13-,14-,15?,16?,19+,20+,41?,42?/m1/s1
InChIKeyOZCUJQIGZULUJX-GPOFCQRDSA-N
MW689.60 g/mol
LogP2.48
Rot. Bonds2

About 9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine

9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine (PubChem CID 165044820) has the molecular formula C23H27F2N9O6P2S2 and a molecular weight of 689.60 g/mol. Its IUPAC name is 9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
PubChem CID165044820
Molecular FormulaC23H27F2N9O6P2S2
Molecular Weight689.60 g/mol
Exact Mass689.10
IUPAC Name9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
SMILESNc1ccnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@@H]3C(F)[C@H](n4cnc5c(N)ncnc54)C[C@@H]3COP(O)(=S)O[C@@H]2C1F
InChIInChI=1S/C23H27F2N9O6P2S2/c24-15-13(33-8-31-17-12(26)1-2-28-22(17)33)3-10-5-37-42(36,44)40-20-11(6-38-41(35,43)39-19(10)15)4-14(16(20)25)34-9-32-18-21(27)29-7-30-23(18)34/h1-2,7-11,13-16,19-20H,3-6H2,(H2,26,28)(H,35,43)(H,36,44)(H2,27,29,30)/t10-,11-,13-,14-,15?,16?,19+,20+,41?,42?/m1/s1
InChIKeyOZCUJQIGZULUJX-GPOFCQRDSA-N
XLogP2.48
TPSA203.73 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.60
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine with MolForge

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Related Compounds

9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine
CID 157448510
(1R,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 159258011
CID 174118093
CID 174118093
(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
CID 174194650
CID 174194650
CID 163652995
CID 163652995
CID 163660338
CID 163660338
3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
CID 137452501
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 102336501
9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine
CID 159236606
9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine
CID 137442352
4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide
CID 166976618

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?
The IUPAC name of 9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine (CID 165044820) is 9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine.
What is the SMILES notation for 9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?
The canonical SMILES for 9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine is Nc1ccnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@@H]3C(F)[C@H](n4cnc5c(N)ncnc54)C[C@@H]3COP(O)(=S)O[C@@H]2C1F.
What is the InChIKey of 9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?
The InChIKey is OZCUJQIGZULUJX-GPOFCQRDSA-N. The full InChI is InChI=1S/C23H27F2N9O6P2S2/c24-15-13(33-8-31-17-12(26)1-2-28-22(17)33)3-10-5-37-42(36,44)40-20-11(6-38-41(35,43)39-19(10)15)4-14(16(20)25)34-9-32-18-21(27)29-7-30-23(18)34/h1-2,7-11,13-16,19-20H,3-6H2,(H2,26,28)(H,35,43)(H,36,44)(H2,27,29,30)/t10-,11-,13-,14-,15?,16?,19+,20+,41?,42?/m1/s1.
What are the key properties of 9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?
9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine has a molecular weight of 689.60 g/mol, XLogP of 2.48, 2 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,6R,8R,10S,15R,17R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine is sourced from PubChem (CID 165044820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).