[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid

C26H38N5O12P — CID 24864125

IUPAC[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)OCOC(=O)C(C)(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H34N5O8P.C4H4O4/c1-20(2,3)17(28)31-12-34-36(30,35-13-32-18(29)21(4,5)6)14-33-22(7-8-22)10-27-11-25-15-9-24-19(23)26-16(15)27;5-3(6)1-2-4(7)8/h9,11H,7-8,10,12-14H2,1-6H3,(H2,23,24,26);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDXUDWHZKSUFXKH-BTJKTKAUSA-N
MW643.59 g/mol
LogP2.95
Rot. Bonds13

About [[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid

[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid (PubChem CID 24864125) has the molecular formula C26H38N5O12P and a molecular weight of 643.59 g/mol. Its IUPAC name is [[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid
PubChem CID24864125
Molecular FormulaC26H38N5O12P
Molecular Weight643.59 g/mol
Exact Mass643.23
IUPAC Name[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)OCOC(=O)C(C)(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H34N5O8P.C4H4O4/c1-20(2,3)17(28)31-12-34-36(30,35-13-32-18(29)21(4,5)6)14-33-22(7-8-22)10-27-11-25-15-9-24-19(23)26-16(15)27;5-3(6)1-2-4(7)8/h9,11H,7-8,10,12-14H2,1-6H3,(H2,23,24,26);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDXUDWHZKSUFXKH-BTJKTKAUSA-N
XLogP2.95
TPSA241.58 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.59
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid?
The IUPAC name of [[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid (CID 24864125) is [[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid.
What is the SMILES notation for [[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid?
The canonical SMILES for [[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid is CC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)OCOC(=O)C(C)(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of [[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid?
The InChIKey is DXUDWHZKSUFXKH-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H34N5O8P.C4H4O4/c1-20(2,3)17(28)31-12-34-36(30,35-13-32-18(29)21(4,5)6)14-33-22(7-8-22)10-27-11-25-15-9-24-19(23)26-16(15)27;5-3(6)1-2-4(7)8/h9,11H,7-8,10,12-14H2,1-6H3,(H2,23,24,26);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of [[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid?
[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid has a molecular weight of 643.59 g/mol, XLogP of 2.95, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid is sourced from PubChem (CID 24864125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).