[(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid

C37H49N14O19P3S — CID 59133706

IUPAC[(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid
SMILESCOC1[C@@H](COP(=O)(O)SCCO)O[C@@H](n2cnc3c(N)ncnc32)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OP(=O)(O)OC[C@]23CCCOC2[C@H](O)[C@H](n2cnc4c(N)ccnc42)O3)C1O
InChIInChI=1S/C37H49N14O19P3S/c1-61-25-19(10-64-73(59,60)74-8-6-52)67-36(51-16-48-22-30(40)43-13-45-33(22)51)27(25)70-71(55,56)63-9-18-23(53)26(35(66-18)50-15-47-21-29(39)42-12-44-32(21)50)69-72(57,58)65-11-37-4-2-7-62-28(37)24(54)34(68-37)49-14-46-20-17(38)3-5-41-31(20)49/h3,5,12-16,18-19,23-28,34-36,52-54H,2,4,6-11H2,1H3,(H2,38,41)(H,55,56)(H,57,58)(H,59,60)(H2,39,42,44)(H2,40,43,45)/t18-,19-,23?,24+,25?,26+,27+,28?,34-,35-,36-,37-/m1/s1
InChIKeyDJWSQKQWNHKIET-FJICJISLSA-N
MW1118.87 g/mol
LogP-0.32
Rot. Bonds20

About [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid

[(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid (PubChem CID 59133706) has the molecular formula C37H49N14O19P3S and a molecular weight of 1118.87 g/mol. Its IUPAC name is [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid.

Molecular Properties

Compound Name[(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid
PubChem CID59133706
Molecular FormulaC37H49N14O19P3S
Molecular Weight1118.87 g/mol
Exact Mass1118.22
IUPAC Name[(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid
SMILESCOC1[C@@H](COP(=O)(O)SCCO)O[C@@H](n2cnc3c(N)ncnc32)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OP(=O)(O)OC[C@]23CCCOC2[C@H](O)[C@H](n2cnc4c(N)ccnc42)O3)C1O
InChIInChI=1S/C37H49N14O19P3S/c1-61-25-19(10-64-73(59,60)74-8-6-52)67-36(51-16-48-22-30(40)43-13-45-33(22)51)27(25)70-71(55,56)63-9-18-23(53)26(35(66-18)50-15-47-21-29(39)42-12-44-32(21)50)69-72(57,58)65-11-37-4-2-7-62-28(37)24(54)34(68-37)49-14-46-20-17(38)3-5-41-31(20)49/h3,5,12-16,18-19,23-28,34-36,52-54H,2,4,6-11H2,1H3,(H2,38,41)(H,55,56)(H,57,58)(H,59,60)(H2,39,42,44)(H2,40,43,45)/t18-,19-,23?,24+,25?,26+,27+,28?,34-,35-,36-,37-/m1/s1
InChIKeyDJWSQKQWNHKIET-FJICJISLSA-N
XLogP-0.32
TPSA460.86 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.87
LogP ≤ 5-0.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid?
The IUPAC name of [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid (CID 59133706) is [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid.
What is the SMILES notation for [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid?
The canonical SMILES for [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid is COC1[C@@H](COP(=O)(O)SCCO)O[C@@H](n2cnc3c(N)ncnc32)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OP(=O)(O)OC[C@]23CCCOC2[C@H](O)[C@H](n2cnc4c(N)ccnc42)O3)C1O.
What is the InChIKey of [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid?
The InChIKey is DJWSQKQWNHKIET-FJICJISLSA-N. The full InChI is InChI=1S/C37H49N14O19P3S/c1-61-25-19(10-64-73(59,60)74-8-6-52)67-36(51-16-48-22-30(40)43-13-45-33(22)51)27(25)70-71(55,56)63-9-18-23(53)26(35(66-18)50-15-47-21-29(39)42-12-44-32(21)50)69-72(57,58)65-11-37-4-2-7-62-28(37)24(54)34(68-37)49-14-46-20-17(38)3-5-41-31(20)49/h3,5,12-16,18-19,23-28,34-36,52-54H,2,4,6-11H2,1H3,(H2,38,41)(H,55,56)(H,57,58)(H,59,60)(H2,39,42,44)(H2,40,43,45)/t18-,19-,23?,24+,25?,26+,27+,28?,34-,35-,36-,37-/m1/s1.
What are the key properties of [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid?
[(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid has a molecular weight of 1118.87 g/mol, XLogP of -0.32, 20 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-hydroxyethylsulfanyl)phosphinic acid is sourced from PubChem (CID 59133706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).