2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C20H22F2N11O6PS3 — CID 137123193

IUPAC2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2SC3OC(S)OC[C@H]4[C@H](F)[C@H](n5nnc6c(N)ncnc65)O[C@@H]4COP(S)O[C@@H]2[C@H]3F)c(=O)[nH]1
InChIInChI=1S/C20H22F2N11O6PS3/c21-7-5-1-35-20(41)38-18-8(22)11(17(43-18)32-4-27-10-14(32)28-19(24)29-15(10)34)39-40(42)36-2-6(5)37-16(7)33-13-9(30-31-33)12(23)25-3-26-13/h3-8,11,16-18,20,41-42H,1-2H2,(H2,23,25,26)(H3,24,28,29,34)/t5-,6-,7+,8-,11-,16-,17-,18?,20?,40?/m1/s1
InChIKeyLOGQLCZAYBHCEO-ZTWWSSFOSA-N
MW677.64 g/mol
LogP1.10
Rot. Bonds2

About 2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 137123193) has the molecular formula C20H22F2N11O6PS3 and a molecular weight of 677.64 g/mol. Its IUPAC name is 2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
PubChem CID137123193
Molecular FormulaC20H22F2N11O6PS3
Molecular Weight677.64 g/mol
Exact Mass677.06
IUPAC Name2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2SC3OC(S)OC[C@H]4[C@H](F)[C@H](n5nnc6c(N)ncnc65)O[C@@H]4COP(S)O[C@@H]2[C@H]3F)c(=O)[nH]1
InChIInChI=1S/C20H22F2N11O6PS3/c21-7-5-1-35-20(41)38-18-8(22)11(17(43-18)32-4-27-10-14(32)28-19(24)29-15(10)34)39-40(42)36-2-6(5)37-16(7)33-13-9(30-31-33)12(23)25-3-26-13/h3-8,11,16-18,20,41-42H,1-2H2,(H2,23,25,26)(H3,24,28,29,34)/t5-,6-,7+,8-,11-,16-,17-,18?,20?,40?/m1/s1
InChIKeyLOGQLCZAYBHCEO-ZTWWSSFOSA-N
XLogP1.10
TPSA218.25 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.64
LogP ≤ 51.10
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 2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one with MolForge

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Related Compounds

5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137123017
2-amino-9-[(6R,8R,10S,15S,17R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-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-17-yl]-1H-purin-6-one
CID 165044065
2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 166729987
2-amino-9-[(1S,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-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-17-yl]-1H-purin-6-one
CID 140899325
5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 159982072
2-amino-9-[(5R,6S,7R,9S,14S,15R,17R)-7-(6-aminopurin-9-yl)-6,17-difluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
CID 137149126
2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 137102493
2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 171588376
2-amino-9-[(1S,6R,8R,9R,10S,15S,17S,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9-hydroxy-3,12-dimethylidene-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 170190784
5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 174011401
2-amino-9-[(1R,9R,10R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 162334678
CID 162474942
CID 162474942

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 137123193) is 2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2SC3OC(S)OC[C@H]4[C@H](F)[C@H](n5nnc6c(N)ncnc65)O[C@@H]4COP(S)O[C@@H]2[C@H]3F)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The InChIKey is LOGQLCZAYBHCEO-ZTWWSSFOSA-N. The full InChI is InChI=1S/C20H22F2N11O6PS3/c21-7-5-1-35-20(41)38-18-8(22)11(17(43-18)32-4-27-10-14(32)28-19(24)29-15(10)34)39-40(42)36-2-6(5)37-16(7)33-13-9(30-31-33)12(23)25-3-26-13/h3-8,11,16-18,20,41-42H,1-2H2,(H2,23,25,26)(H3,24,28,29,34)/t5-,6-,7+,8-,11-,16-,17-,18?,20?,40?/m1/s1.
What are the key properties of 2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 677.64 g/mol, XLogP of 1.10, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 137123193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).