[(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-dihydroxyphosphinothioyloxy-3-methoxyoxolan-2-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

C35H48N14O22P4S — CID 88910062

About [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-dihydroxyphosphinothioyloxy-3-methoxyoxolan-2-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,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-dihydroxyphosphinothioyloxy-3-methoxyoxolan-2-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 88910062) has the molecular formula C35H48N14O22P4S and a molecular weight of 1172.81 g/mol. Its IUPAC name is [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-dihydroxyphosphinothioyloxy-3-methoxyoxolan-2-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,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-dihydroxyphosphinothioyloxy-3-methoxyoxolan-2-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: 88910062
• Molecular Formula: C35H48N14O22P4S
• Molecular Weight: 1172.81 g/mol
• Exact Mass: 1172.17
• IUPAC Name: [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-dihydroxyphosphinothioyloxy-3-methoxyoxolan-2-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: CO[C@@H]1C(OP(O)(O)=S)[C@H](n2cnc3c(N)ccnc32)O[C@@H]1COP(=O)(O)OC1[C@@H](O)[C@@H](COP(=O)(O)OC2[C@@H](OC)[C@@H](COP(=O)(O)OCCO)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C35H48N14O22P4S/c1-60-23-17(8-63-72(52,53)62-6-5-50)67-34(49-14-46-21-29(38)41-11-43-32(21)49)26(23)70-74(56,57)64-7-16-22(51)25(33(66-16)48-13-45-20-28(37)40-10-42-31(20)48)69-73(54,55)65-9-18-24(61-2)27(71-75(58,59)76)35(68-18)47-12-44-19-15(36)3-4-39-30(19)47/h3-4,10-14,16-18,22-27,33-35,50-51H,5-9H2,1-2H3,(H2,36,39)(H,52,53)(H,54,55)(H,56,57)(H2,37,40,42)(H2,38,41,43)(H2,58,59,76)/t16-,17-,18-,22+,23+,24+,25?,26?,27?,33-,34-,35-/m1/s1
• InChIKey: XSNNZJKKYZXEFU-BWIZYYECSA-N
• XLogP: -1.33
• TPSA: 499.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.81
LogP ≤ 5	-1.33
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,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-dihydroxyphosphinothioyloxy-3-methoxyoxolan-2-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,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-dihydroxyphosphinothioyloxy-3-methoxyoxolan-2-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 88910062) is [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-dihydroxyphosphinothioyloxy-3-methoxyoxolan-2-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,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-dihydroxyphosphinothioyloxy-3-methoxyoxolan-2-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,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-dihydroxyphosphinothioyloxy-3-methoxyoxolan-2-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 CO[C@@H]1C(OP(O)(O)=S)[C@H](n2cnc3c(N)ccnc32)O[C@@H]1COP(=O)(O)OC1[C@@H](O)[C@@H](COP(=O)(O)OC2[C@@H](OC)[C@@H](COP(=O)(O)OCCO)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-dihydroxyphosphinothioyloxy-3-methoxyoxolan-2-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 XSNNZJKKYZXEFU-BWIZYYECSA-N. The full InChI is InChI=1S/C35H48N14O22P4S/c1-60-23-17(8-63-72(52,53)62-6-5-50)67-34(49-14-46-21-29(38)41-11-43-32(21)49)26(23)70-74(56,57)64-7-16-22(51)25(33(66-16)48-13-45-20-28(37)40-10-42-31(20)48)69-73(54,55)65-9-18-24(61-2)27(71-75(58,59)76)35(68-18)47-12-44-19-15(36)3-4-39-30(19)47/h3-4,10-14,16-18,22-27,33-35,50-51H,5-9H2,1-2H3,(H2,36,39)(H,52,53)(H,54,55)(H,56,57)(H2,37,40,42)(H2,38,41,43)(H2,58,59,76)/t16-,17-,18-,22+,23+,24+,25?,26?,27?,33-,34-,35-/m1/s1.

What are the key properties of [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-dihydroxyphosphinothioyloxy-3-methoxyoxolan-2-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,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-dihydroxyphosphinothioyloxy-3-methoxyoxolan-2-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 1172.81 g/mol, XLogP of -1.33, 23 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-4-[[(2R,3S,5R)-4-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-dihydroxyphosphinothioyloxy-3-methoxyoxolan-2-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 88910062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).