2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate

C20H33F3N5O8PS — CID 136652633

IUPAC2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate
SMILESCCC1CN(Cc2c[nH]c3c(=O)[nH]c(N)nc23)CC1O.CCOP(=O)(CCOS(=O)(=O)C(F)(F)F)OCC
InChIInChI=1S/C13H19N5O2.C7H14F3O6PS/c1-2-7-4-18(6-9(7)19)5-8-3-15-11-10(8)16-13(14)17-12(11)20;1-3-14-17(11,15-4-2)6-5-16-18(12,13)7(8,9)10/h3,7,9,15,19H,2,4-6H2,1H3,(H3,14,16,17,20);3-6H2,1-2H3
InChIKeyXQXSMQDFDGCDRF-UHFFFAOYSA-N
MW591.55 g/mol
LogP2.15
Rot. Bonds11

About 2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate

2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate (PubChem CID 136652633) has the molecular formula C20H33F3N5O8PS and a molecular weight of 591.55 g/mol. Its IUPAC name is 2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate
PubChem CID136652633
Molecular FormulaC20H33F3N5O8PS
Molecular Weight591.55 g/mol
Exact Mass591.17
IUPAC Name2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate
SMILESCCC1CN(Cc2c[nH]c3c(=O)[nH]c(N)nc23)CC1O.CCOP(=O)(CCOS(=O)(=O)C(F)(F)F)OCC
InChIInChI=1S/C13H19N5O2.C7H14F3O6PS/c1-2-7-4-18(6-9(7)19)5-8-3-15-11-10(8)16-13(14)17-12(11)20;1-3-14-17(11,15-4-2)6-5-16-18(12,13)7(8,9)10/h3,7,9,15,19H,2,4-6H2,1H3,(H3,14,16,17,20);3-6H2,1-2H3
InChIKeyXQXSMQDFDGCDRF-UHFFFAOYSA-N
XLogP2.15
TPSA189.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.55
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate?
The IUPAC name of 2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate (CID 136652633) is 2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate?
The canonical SMILES for 2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate is CCC1CN(Cc2c[nH]c3c(=O)[nH]c(N)nc23)CC1O.CCOP(=O)(CCOS(=O)(=O)C(F)(F)F)OCC.
What is the InChIKey of 2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate?
The InChIKey is XQXSMQDFDGCDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2.C7H14F3O6PS/c1-2-7-4-18(6-9(7)19)5-8-3-15-11-10(8)16-13(14)17-12(11)20;1-3-14-17(11,15-4-2)6-5-16-18(12,13)7(8,9)10/h3,7,9,15,19H,2,4-6H2,1H3,(H3,14,16,17,20);3-6H2,1-2H3.
What are the key properties of 2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate?
2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate has a molecular weight of 591.55 g/mol, XLogP of 2.15, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate is sourced from PubChem (CID 136652633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).