(2R,3R,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;[[(2R,3R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,5R)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol

C60H87Cl2N20O34P7 — CID 159817226

About (2R,3R,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;[[(2R,3R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,5R)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol

(2R,3R,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;[[(2R,3R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,5R)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 159817226) has the molecular formula C60H87Cl2N20O34P7 and a molecular weight of 1920.19 g/mol. Its IUPAC name is (2R,3R,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;[[(2R,3R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,5R)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;[[(2R,3R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,5R)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol
• PubChem CID: 159817226
• Molecular Formula: C60H87Cl2N20O34P7
• Molecular Weight: 1920.19 g/mol
• Exact Mass: 1918.32
• IUPAC Name: (2R,3R,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;[[(2R,3R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,5R)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol
• SMILES: CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1O.CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(Cl)Cl)[C@H](O)C1O.CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1O.CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP2(=O)OP(=O)(O)OP(=O)(O)O2)[C@H](O)C1O
• InChI: InChI=1S/C15H20Cl2N5O5P.C15H24N5O13P3.C15H22N5O12P3.C15H21N5O4/c1-8(2)3-4-18-13-10-14(20-6-19-13)22(7-21-10)15-12(24)11(23)9(27-15)5-26-28(16,17)25;1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25;1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-35(27)31-33(23,24)30-34(25,26)32-35;1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,23-24H,4-5H2,1-2H3,(H,18,19,20);3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25);3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,23,24)(H,25,26)(H,16,17,18);3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t4*9-,11+,12?,15-/m1111/s1
• InChIKey: NLTOPZDHHZNLMC-MLWMYZDESA-N
• XLogP: 3.62
• TPSA: 756.22 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 48
• Rotatable Bonds: 30
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1920.19
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;[[(2R,3R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,5R)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;[[(2R,3R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,5R)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol (CID 159817226) is (2R,3R,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;[[(2R,3R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,5R)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;[[(2R,3R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,5R)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;[[(2R,3R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,5R)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol is CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1O.CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(Cl)Cl)[C@H](O)C1O.CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1O.CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP2(=O)OP(=O)(O)OP(=O)(O)O2)[C@H](O)C1O.

What is the InChIKey of (2R,3R,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;[[(2R,3R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,5R)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol?

The InChIKey is NLTOPZDHHZNLMC-MLWMYZDESA-N. The full InChI is InChI=1S/C15H20Cl2N5O5P.C15H24N5O13P3.C15H22N5O12P3.C15H21N5O4/c1-8(2)3-4-18-13-10-14(20-6-19-13)22(7-21-10)15-12(24)11(23)9(27-15)5-26-28(16,17)25;1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25;1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-35(27)31-33(23,24)30-34(25,26)32-35;1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,23-24H,4-5H2,1-2H3,(H,18,19,20);3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25);3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,23,24)(H,25,26)(H,16,17,18);3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t4*9-,11+,12?,15-/m1111/s1.

What are the key properties of (2R,3R,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;[[(2R,3R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,5R)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol?

(2R,3R,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;[[(2R,3R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,5R)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 1920.19 g/mol, XLogP of 3.62, 30 rotatable bonds, 19 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;[[(2R,3R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,5R)-2-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 159817226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).