[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methyl [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate

C33H42N15O17P3S2 — CID 88910058

About [(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methyl [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate

[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methyl [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate (PubChem CID 88910058) has the molecular formula C33H42N15O17P3S2 and a molecular weight of 1077.84 g/mol. Its IUPAC name is [(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methyl [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methyl [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
• PubChem CID: 88910058
• Molecular Formula: C33H42N15O17P3S2
• Molecular Weight: 1077.84 g/mol
• Exact Mass: 1077.15
• IUPAC Name: [(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methyl [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(COP(=O)(O)O[C@H]3C(O)[C@@H](COP(=O)(S)O[C@H]4C(O)[C@@H](COP(O)(O)=S)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)CCCOC2[C@@H]1O
• InChI: InChI=1S/C33H42N15O17P3S2/c34-24-15-27(40-7-37-24)46(10-43-15)30-20(51)23-33(63-30,2-1-3-57-23)6-60-66(52,53)64-21-18(49)14(62-31(21)47-11-44-16-25(35)38-8-41-28(16)47)5-59-68(56,70)65-22-19(50)13(4-58-67(54,55)69)61-32(22)48-12-45-17-26(36)39-9-42-29(17)48/h7-14,18-23,30-32,49-51H,1-6H2,(H,52,53)(H,56,70)(H2,34,37,40)(H2,35,38,41)(H2,36,39,42)(H2,54,55,69)/t13-,14-,18?,19?,20+,21+,22+,23?,30-,31-,32-,33-,68?/m1/s1
• InChIKey: GTZTWEZWMAGEMX-PBXHXACGSA-N
• XLogP: -1.26
• TPSA: 447.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.84
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methyl [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methyl [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate (CID 88910058) is [(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methyl [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methyl [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methyl [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(COP(=O)(O)O[C@H]3C(O)[C@@H](COP(=O)(S)O[C@H]4C(O)[C@@H](COP(O)(O)=S)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)CCCOC2[C@@H]1O.

What is the InChIKey of [(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methyl [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate?

The InChIKey is GTZTWEZWMAGEMX-PBXHXACGSA-N. The full InChI is InChI=1S/C33H42N15O17P3S2/c34-24-15-27(40-7-37-24)46(10-43-15)30-20(51)23-33(63-30,2-1-3-57-23)6-60-66(52,53)64-21-18(49)14(62-31(21)47-11-44-16-25(35)38-8-41-28(16)47)5-59-68(56,70)65-22-19(50)13(4-58-67(54,55)69)61-32(22)48-12-45-17-26(36)39-9-42-29(17)48/h7-14,18-23,30-32,49-51H,1-6H2,(H,52,53)(H,56,70)(H2,34,37,40)(H2,35,38,41)(H2,36,39,42)(H2,54,55,69)/t13-,14-,18?,19?,20+,21+,22+,23?,30-,31-,32-,33-,68?/m1/s1.

What are the key properties of [(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methyl [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate?

[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methyl [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate has a molecular weight of 1077.84 g/mol, XLogP of -1.26, 16 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methyl [(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 88910058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).