[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate

C45H54N15O13P — CID 139467278

About [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate

[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate (PubChem CID 139467278) has the molecular formula C45H54N15O13P and a molecular weight of 1043.99 g/mol. Its IUPAC name is [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate
• PubChem CID: 139467278
• Molecular Formula: C45H54N15O13P
• Molecular Weight: 1043.99 g/mol
• Exact Mass: 1043.38
• IUPAC Name: [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OC[C@]1(COP(=O)(OC[C@@]2(COC(=O)C(C)C)C/C2=C/n2cnc3c(=O)[nH]c(N)nc32)OC[C@@]2(COC(=O)C(C)C)C/C2=C/n2cnc3c(=O)[nH]c(N)nc32)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C45H54N15O13P/c1-22(2)37(64)68-13-43(7-25(43)10-58-19-49-28-31(58)52-40(46)55-34(28)61)16-71-74(67,72-17-44(14-69-38(65)23(3)4)8-26(44)11-59-20-50-29-32(59)53-41(47)56-35(29)62)73-18-45(15-70-39(66)24(5)6)9-27(45)12-60-21-51-30-33(60)54-42(48)57-36(30)63/h10-12,19-24H,7-9,13-18H2,1-6H3,(H3,46,52,55,61)(H3,47,53,56,62)(H3,48,54,57,63)/b25-10-,26-11-,27-12-/t43-,44-,45-/m0/s1
• InChIKey: WXRHAQSISZJQTH-QHCVOTPFSA-N
• XLogP: 2.58
• TPSA: 392.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.99
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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 [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate?

The IUPAC name of [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate (CID 139467278) is [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate.

What is the SMILES notation for [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate?

The canonical SMILES for [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@]1(COP(=O)(OC[C@@]2(COC(=O)C(C)C)C/C2=C/n2cnc3c(=O)[nH]c(N)nc32)OC[C@@]2(COC(=O)C(C)C)C/C2=C/n2cnc3c(=O)[nH]c(N)nc32)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate?

The InChIKey is WXRHAQSISZJQTH-QHCVOTPFSA-N. The full InChI is InChI=1S/C45H54N15O13P/c1-22(2)37(64)68-13-43(7-25(43)10-58-19-49-28-31(58)52-40(46)55-34(28)61)16-71-74(67,72-17-44(14-69-38(65)23(3)4)8-26(44)11-59-20-50-29-32(59)53-41(47)56-35(29)62)73-18-45(15-70-39(66)24(5)6)9-27(45)12-60-21-51-30-33(60)54-42(48)57-36(30)63/h10-12,19-24H,7-9,13-18H2,1-6H3,(H3,46,52,55,61)(H3,47,53,56,62)(H3,48,54,57,63)/b25-10-,26-11-,27-12-/t43-,44-,45-/m0/s1.

What are the key properties of [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate?

[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate has a molecular weight of 1043.99 g/mol, XLogP of 2.58, 21 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate is sourced from PubChem (CID 139467278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).