[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane

C42H66N10O28P4S2 — CID 163615801

About [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane

[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane (PubChem CID 163615801) has the molecular formula C42H66N10O28P4S2 and a molecular weight of 1347.06 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane
• PubChem CID: 163615801
• Molecular Formula: C42H66N10O28P4S2
• Molecular Weight: 1347.06 g/mol
• Exact Mass: 1346.24
• IUPAC Name: [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane
• SMILES: C.CCC1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)[C@@H](C)[C@@H]1C.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OP(=O)(O)O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O
• InChI: InChI=1S/C25H37N5O14P2S.C16H25N5O14P2S.CH4/c1-7-16-11(2)12(3)19(38-13(4)31)25(42-16)43-45(34,35)44-46(36,47)37-8-17-20(39-14(5)32)21(40-15(6)33)24(41-17)30-10-29-18-22(26)27-9-28-23(18)30;17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(32-15)2-31-37(30,38)35-36(28,29)34-16-12(27)10(25)8(23)5(1-22)33-16;/h9-12,16-17,19-21,24-25H,7-8H2,1-6H3,(H,34,35)(H,36,47)(H2,26,27,28);3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,38)(H2,17,18,19);1H4/t11-,12-,16?,17+,19?,20-,21?,24+,25-,46?;5?,6-,8-,9+,10+,11?,12?,15-,16+,37?;/m01./s1
• InChIKey: HJXWYNSGDNQAAE-ZTGFPQLMSA-N
• XLogP: -1.29
• TPSA: 546.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.06
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane?

The IUPAC name of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane (CID 163615801) is [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane.

What is the SMILES notation for [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane?

The canonical SMILES for [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane is C.CCC1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)[C@@H](C)[C@@H]1C.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OP(=O)(O)O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O.

What is the InChIKey of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane?

The InChIKey is HJXWYNSGDNQAAE-ZTGFPQLMSA-N. The full InChI is InChI=1S/C25H37N5O14P2S.C16H25N5O14P2S.CH4/c1-7-16-11(2)12(3)19(38-13(4)31)25(42-16)43-45(34,35)44-46(36,47)37-8-17-20(39-14(5)32)21(40-15(6)33)24(41-17)30-10-29-18-22(26)27-9-28-23(18)30;17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(32-15)2-31-37(30,38)35-36(28,29)34-16-12(27)10(25)8(23)5(1-22)33-16;/h9-12,16-17,19-21,24-25H,7-8H2,1-6H3,(H,34,35)(H,36,47)(H2,26,27,28);3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,38)(H2,17,18,19);1H4/t11-,12-,16?,17+,19?,20-,21?,24+,25-,46?;5?,6-,8-,9+,10+,11?,12?,15-,16+,37?;/m01./s1.

What are the key properties of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane?

[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane has a molecular weight of 1347.06 g/mol, XLogP of -1.29, 21 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane is sourced from PubChem (CID 163615801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).