[(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-dihydroxyphosphinothioyloxy-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]methyl 2-hydroxyethyl hydrogen phosphate

C37H50N14O22P4S — CID 59133692

About [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-dihydroxyphosphinothioyloxy-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]methyl 2-hydroxyethyl hydrogen phosphate

[(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-dihydroxyphosphinothioyloxy-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]methyl 2-hydroxyethyl hydrogen phosphate (PubChem CID 59133692) has the molecular formula C37H50N14O22P4S and a molecular weight of 1198.85 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-dihydroxyphosphinothioyloxy-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]methyl 2-hydroxyethyl hydrogen phosphate.

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-dihydroxyphosphinothioyloxy-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]methyl 2-hydroxyethyl hydrogen phosphate
• PubChem CID: 59133692
• Molecular Formula: C37H50N14O22P4S
• Molecular Weight: 1198.85 g/mol
• Exact Mass: 1198.19
• IUPAC Name: [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-dihydroxyphosphinothioyloxy-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]methyl 2-hydroxyethyl hydrogen phosphate
• SMILES: COC1[C@@H](COP(=O)(O)OCCO)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](OP(O)(O)=S)[C@H](n2cnc4c(N)ccnc42)O3)C1O
• InChI: InChI=1S/C37H50N14O22P4S/c1-62-24-19(10-65-74(54,55)64-8-6-52)69-35(50-16-48-22-30(40)43-13-45-33(22)50)26(24)72-75(56,57)66-9-18-23(53)25(34(68-18)49-15-47-21-29(39)42-12-44-32(21)49)71-76(58,59)67-11-37-4-2-7-63-28(37)27(73-77(60,61)78)36(70-37)51-14-46-20-17(38)3-5-41-31(20)51/h3,5,12-16,18-19,23-28,34-36,52-53H,2,4,6-11H2,1H3,(H2,38,41)(H,54,55)(H,56,57)(H,58,59)(H2,39,42,44)(H2,40,43,45)(H2,60,61,78)/t18-,19-,23?,24?,25+,26+,27+,28?,34-,35-,36-,37-/m1/s1
• InChIKey: UQVRLHJHSJBHLD-LXAUUEJGSA-N
• XLogP: -0.80
• TPSA: 499.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.85
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

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-dihydroxyphosphinothioyloxy-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]methyl 2-hydroxyethyl hydrogen phosphate?

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-dihydroxyphosphinothioyloxy-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]methyl 2-hydroxyethyl hydrogen phosphate (CID 59133692) is [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-dihydroxyphosphinothioyloxy-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]methyl 2-hydroxyethyl hydrogen phosphate.

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-dihydroxyphosphinothioyloxy-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]methyl 2-hydroxyethyl hydrogen phosphate?

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-dihydroxyphosphinothioyloxy-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]methyl 2-hydroxyethyl hydrogen phosphate is COC1[C@@H](COP(=O)(O)OCCO)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](OP(O)(O)=S)[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-dihydroxyphosphinothioyloxy-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]methyl 2-hydroxyethyl hydrogen phosphate?

The InChIKey is UQVRLHJHSJBHLD-LXAUUEJGSA-N. The full InChI is InChI=1S/C37H50N14O22P4S/c1-62-24-19(10-65-74(54,55)64-8-6-52)69-35(50-16-48-22-30(40)43-13-45-33(22)50)26(24)72-75(56,57)66-9-18-23(53)25(34(68-18)49-15-47-21-29(39)42-12-44-32(21)49)71-76(58,59)67-11-37-4-2-7-63-28(37)27(73-77(60,61)78)36(70-37)51-14-46-20-17(38)3-5-41-31(20)51/h3,5,12-16,18-19,23-28,34-36,52-53H,2,4,6-11H2,1H3,(H2,38,41)(H,54,55)(H,56,57)(H,58,59)(H2,39,42,44)(H2,40,43,45)(H2,60,61,78)/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-dihydroxyphosphinothioyloxy-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]methyl 2-hydroxyethyl hydrogen phosphate?

[(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-dihydroxyphosphinothioyloxy-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]methyl 2-hydroxyethyl hydrogen phosphate has a molecular weight of 1198.85 g/mol, XLogP of -0.80, 22 rotatable bonds, 10 hydrogen bond donors, and 32 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-dihydroxyphosphinothioyloxy-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]methyl 2-hydroxyethyl hydrogen phosphate is sourced from PubChem (CID 59133692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).