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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane

C53H76N20O24P4 — CID 167690734

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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane

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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane (PubChem CID 167690734) has the molecular formula C53H76N20O24P4 and a molecular weight of 1501.20 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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane.

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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane
• PubChem CID: 167690734
• Molecular Formula: C53H76N20O24P4
• Molecular Weight: 1501.20 g/mol
• Exact Mass: 1500.43
• 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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane
• SMILES: C.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(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/2C13H19N5O9P2.2C13H17N5O3.CH4/c2*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;2*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;/h2*4,6,8-10,19-20H,2-3H2,1H3,(H,24,25)(H2,14,16,17)(H2,21,22,23);2*4,6,8-10,19-21H,2-3H2,1H3,(H2,14,16,17);1H4/t4*6-,8-,9+,10+,13+;/m1111./s1
• InChIKey: WXDJEWKVLRZKRC-LDTAMSJISA-N
• XLogP: -2.93
• TPSA: 707.36 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 38
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.20
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	38

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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane?

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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane (CID 167690734) 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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane.

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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane?

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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane is C.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(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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane?

The InChIKey is WXDJEWKVLRZKRC-LDTAMSJISA-N. The full InChI is InChI=1S/2C13H19N5O9P2.2C13H17N5O3.CH4/c2*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;2*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;/h2*4,6,8-10,19-20H,2-3H2,1H3,(H,24,25)(H2,14,16,17)(H2,21,22,23);2*4,6,8-10,19-21H,2-3H2,1H3,(H2,14,16,17);1H4/t4*6-,8-,9+,10+,13+;/m1111./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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane?

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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane has a molecular weight of 1501.20 g/mol, XLogP of -2.93, 16 rotatable bonds, 20 hydrogen bond donors, and 38 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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane is sourced from PubChem (CID 167690734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).