bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

C77H110N28O41P8 — CID 157254804

About bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (PubChem CID 157254804) has the molecular formula C77H110N28O41P8 and a molecular weight of 2331.67 g/mol. Its IUPAC name is bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
• PubChem CID: 157254804
• Molecular Formula: C77H110N28O41P8
• Molecular Weight: 2331.67 g/mol
• Exact Mass: 2330.53
• IUPAC Name: bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
• SMILES: CNc1ccnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.CNc1ccnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1.CNc1nc(C)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12.Cc1nc(N)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(CO)C[C@H]34)c2n1.Cc1nc(N)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(COP(=O)(O)OP(=O)(O)O)C[C@H]34)c2n1.Cc1nc(N)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(COP(=O)(O)OP(=O)(O)O)C[C@H]34)c2n1
• InChI: InChI=1S/C14H21N5O8P2.2C13H19N5O9P2.C13H17N5O3.C12H18N4O9P2.C12H16N4O3/c1-7-17-12(15-2)11-13(18-7)19(6-16-11)9-3-10(27-29(23,24)25)14(4-8(9)14)5-26-28(20,21)22;2*1-5-16-11(14)7-12(17-5)18(4-15-7)8-6-2-13(6,10(20)9(8)19)3-26-29(24,25)27-28(21,22)23;1-5-16-11(14)7-12(17-5)18(4-15-7)8-6-2-13(6,3-19)10(21)9(8)20;1-13-7-2-3-14-12-11(7)15-6-16(12)10-4-8(25-27(20,21)22)9(24-10)5-23-26(17,18)19;1-13-7-2-3-14-12-11(7)15-6-16(12)10-4-8(18)9(5-17)19-10/h6,8-10H,3-5H2,1-2H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25);2*4,6,8-10,19-20H,2-3H2,1H3,(H,24,25)(H2,14,16,17)(H2,21,22,23);4,6,8-10,19-21H,2-3H2,1H3,(H2,14,16,17);2-3,6,8-10H,4-5H2,1H3,(H,13,14)(H2,17,18,19)(H2,20,21,22);2-3,6,8-10,17-18H,4-5H2,1H3,(H,13,14)/t8-,9+,10+,14+;3*6-,8-,9+,10+,13+;2*8-,9+,10+/m111100/s1
• InChIKey: AWTMESOBZKAJSG-YZZREXSVSA-N
• XLogP: -1.38
• TPSA: 1044.12 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 55
• Rotatable Bonds: 31
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2331.67
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?

The IUPAC name of bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (CID 157254804) is bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.

What is the SMILES notation for bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?

The canonical SMILES for bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is CNc1ccnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.CNc1ccnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1.CNc1nc(C)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12.Cc1nc(N)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(CO)C[C@H]34)c2n1.Cc1nc(N)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(COP(=O)(O)OP(=O)(O)O)C[C@H]34)c2n1.Cc1nc(N)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(COP(=O)(O)OP(=O)(O)O)C[C@H]34)c2n1.

What is the InChIKey of bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?

The InChIKey is AWTMESOBZKAJSG-YZZREXSVSA-N. The full InChI is InChI=1S/C14H21N5O8P2.2C13H19N5O9P2.C13H17N5O3.C12H18N4O9P2.C12H16N4O3/c1-7-17-12(15-2)11-13(18-7)19(6-16-11)9-3-10(27-29(23,24)25)14(4-8(9)14)5-26-28(20,21)22;2*1-5-16-11(14)7-12(17-5)18(4-15-7)8-6-2-13(6,10(20)9(8)19)3-26-29(24,25)27-28(21,22)23;1-5-16-11(14)7-12(17-5)18(4-15-7)8-6-2-13(6,3-19)10(21)9(8)20;1-13-7-2-3-14-12-11(7)15-6-16(12)10-4-8(25-27(20,21)22)9(24-10)5-23-26(17,18)19;1-13-7-2-3-14-12-11(7)15-6-16(12)10-4-8(18)9(5-17)19-10/h6,8-10H,3-5H2,1-2H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25);2*4,6,8-10,19-20H,2-3H2,1H3,(H,24,25)(H2,14,16,17)(H2,21,22,23);4,6,8-10,19-21H,2-3H2,1H3,(H2,14,16,17);2-3,6,8-10H,4-5H2,1H3,(H,13,14)(H2,17,18,19)(H2,20,21,22);2-3,6,8-10,17-18H,4-5H2,1H3,(H,13,14)/t8-,9+,10+,14+;3*6-,8-,9+,10+,13+;2*8-,9+,10+/m111100/s1.

What are the key properties of bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?

bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate has a molecular weight of 2331.67 g/mol, XLogP of -1.38, 31 rotatable bonds, 29 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is sourced from PubChem (CID 157254804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).