[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane

C25H44N4O9P+ — CID 164881788

IUPAC[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane
SMILESCC.COC(CCn1ccc2c(N)ncnc21)CO[P+](O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C23H38N4O9P.C2H6/c1-22(2,3)20(28)32-14-35-37(30,36-15-33-21(29)23(4,5)6)34-12-16(31-7)8-10-27-11-9-17-18(24)25-13-26-19(17)27;1-2/h9,11,13,16,30H,8,10,12,14-15H2,1-7H3,(H2,24,25,26);1-2H3/q+1;
InChIKeyRLSRXYWCUAVPME-UHFFFAOYSA-N
MW575.62 g/mol
LogP4.26
Rot. Bonds13

About [4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane

[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane (PubChem CID 164881788) has the molecular formula C25H44N4O9P+ and a molecular weight of 575.62 g/mol. Its IUPAC name is [4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane.

Molecular Properties

Compound Name[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane
PubChem CID164881788
Molecular FormulaC25H44N4O9P+
Molecular Weight575.62 g/mol
Exact Mass575.28
IUPAC Name[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane
SMILESCC.COC(CCn1ccc2c(N)ncnc21)CO[P+](O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C23H38N4O9P.C2H6/c1-22(2,3)20(28)32-14-35-37(30,36-15-33-21(29)23(4,5)6)34-12-16(31-7)8-10-27-11-9-17-18(24)25-13-26-19(17)27;1-2/h9,11,13,16,30H,8,10,12,14-15H2,1-7H3,(H2,24,25,26);1-2H3/q+1;
InChIKeyRLSRXYWCUAVPME-UHFFFAOYSA-N
XLogP4.26
TPSA166.48 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane?
The IUPAC name of [4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane (CID 164881788) is [4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane.
What is the SMILES notation for [4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane?
The canonical SMILES for [4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane is CC.COC(CCn1ccc2c(N)ncnc21)CO[P+](O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.
What is the InChIKey of [4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane?
The InChIKey is RLSRXYWCUAVPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O9P.C2H6/c1-22(2,3)20(28)32-14-35-37(30,36-15-33-21(29)23(4,5)6)34-12-16(31-7)8-10-27-11-9-17-18(24)25-13-26-19(17)27;1-2/h9,11,13,16,30H,8,10,12,14-15H2,1-7H3,(H2,24,25,26);1-2H3/q+1;.
What are the key properties of [4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane?
[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane has a molecular weight of 575.62 g/mol, XLogP of 4.26, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-methoxybutoxy]-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium;ethane is sourced from PubChem (CID 164881788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).