[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol

C156H173ClN15O50P3 — CID 161033369

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol (PubChem CID 161033369) has the molecular formula C156H173ClN15O50P3 and a molecular weight of 3186.53 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol
• PubChem CID: 161033369
• Molecular Formula: C156H173ClN15O50P3
• Molecular Weight: 3186.53 g/mol
• Exact Mass: 3184.04
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol
• SMILES: C.C.C.C.CC[C@H]1O[C@@H](OC(=O)c2ccccc2)C(=O)[C@H]1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](OC(=O)c2ccccc2)C(O)[C@H]1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@](C)(O)[C@H]1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@](C)(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(C)(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.CO.C[C@@]1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.C[C@@]1(O)[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21.O=C(Cl)c1ccccc1
• InChI: InChI=1S/C33H29N5O6.C28H26O7.C21H22O6.C20H20O6.C20H18O6.C11H18N5O13P3.C11H15N5O4.C7H5ClO.CH4O.4CH4/c1-3-24-26(43-30(40)22-15-9-5-10-16-22)33(2,44-31(41)23-17-11-6-12-18-23)32(42-24)38-20-36-25-27(34-19-35-28(25)38)37-29(39)21-13-7-4-8-14-21;1-3-22-23(33-24(29)19-13-7-4-8-14-19)28(2,35-26(31)21-17-11-6-12-18-21)27(32-22)34-25(30)20-15-9-5-10-16-20;1-3-16-17(26-18(22)14-10-6-4-7-11-14)21(2,24)20(25-16)27-19(23)15-12-8-5-9-13-15;2*1-2-15-17(25-18(22)13-9-5-3-6-10-13)16(21)20(24-15)26-19(23)14-11-7-4-8-12-14;1-11(18)7(17)5(2-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(11)16-4-15-6-8(12)13-3-14-9(6)16;1-11(19)7(18)5(2-17)20-10(11)16-4-15-6-8(12)13-3-14-9(6)16;8-7(9)6-4-2-1-3-5-6;1-2;;;;/h4-20,24,26,32H,3H2,1-2H3,(H,34,35,37,39);4-18,22-23,27H,3H2,1-2H3;4-13,16-17,20,24H,3H2,1-2H3;3-12,15-17,20-21H,2H2,1H3;3-12,15,17,20H,2H2,1H3;3-5,7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21);3-5,7,10,17-19H,2H2,1H3,(H2,12,13,14);1-5H;2H,1H3;4*1H4/t24-,26+,32-,33?;22-,23+,27+,28-;16-,17+,20+,21-;15-,16?,17+,20+;15-,17+,20+;2*5-,7+,10-,11-;;;;;;/m1111111....../s1
• InChIKey: TZXPSYYSFOILQA-QBYRENNFSA-N
• XLogP: 19.73
• TPSA: 921.65 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 60
• Rotatable Bonds: 41
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3186.53
LogP ≤ 5	19.73
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	60

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol (CID 161033369) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol is C.C.C.C.CC[C@H]1O[C@@H](OC(=O)c2ccccc2)C(=O)[C@H]1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](OC(=O)c2ccccc2)C(O)[C@H]1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@](C)(O)[C@H]1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@](C)(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(C)(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.CO.C[C@@]1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.C[C@@]1(O)[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21.O=C(Cl)c1ccccc1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol?

The InChIKey is TZXPSYYSFOILQA-QBYRENNFSA-N. The full InChI is InChI=1S/C33H29N5O6.C28H26O7.C21H22O6.C20H20O6.C20H18O6.C11H18N5O13P3.C11H15N5O4.C7H5ClO.CH4O.4CH4/c1-3-24-26(43-30(40)22-15-9-5-10-16-22)33(2,44-31(41)23-17-11-6-12-18-23)32(42-24)38-20-36-25-27(34-19-35-28(25)38)37-29(39)21-13-7-4-8-14-21;1-3-22-23(33-24(29)19-13-7-4-8-14-19)28(2,35-26(31)21-17-11-6-12-18-21)27(32-22)34-25(30)20-15-9-5-10-16-20;1-3-16-17(26-18(22)14-10-6-4-7-11-14)21(2,24)20(25-16)27-19(23)15-12-8-5-9-13-15;2*1-2-15-17(25-18(22)13-9-5-3-6-10-13)16(21)20(24-15)26-19(23)14-11-7-4-8-12-14;1-11(18)7(17)5(2-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(11)16-4-15-6-8(12)13-3-14-9(6)16;1-11(19)7(18)5(2-17)20-10(11)16-4-15-6-8(12)13-3-14-9(6)16;8-7(9)6-4-2-1-3-5-6;1-2;;;;/h4-20,24,26,32H,3H2,1-2H3,(H,34,35,37,39);4-18,22-23,27H,3H2,1-2H3;4-13,16-17,20,24H,3H2,1-2H3;3-12,15-17,20-21H,2H2,1H3;3-12,15,17,20H,2H2,1H3;3-5,7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21);3-5,7,10,17-19H,2H2,1H3,(H2,12,13,14);1-5H;2H,1H3;4*1H4/t24-,26+,32-,33?;22-,23+,27+,28-;16-,17+,20+,21-;15-,16?,17+,20+;15-,17+,20+;2*5-,7+,10-,11-;;;;;;/m1111111....../s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol has a molecular weight of 3186.53 g/mol, XLogP of 19.73, 41 rotatable bonds, 15 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol is sourced from PubChem (CID 161033369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).