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

C38H63F3N10O14P2S — CID 160746279

IUPAC2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-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)(CCOC1CN(Cc2c[nH]c3c(=O)[nH]c(N)nc23)CC1CO)OCC.CCOP(=O)(CCOS(=O)(=O)C(F)(F)F)OCC
InChIInChI=1S/C18H30N5O6P.C13H19N5O2.C7H14F3O6PS/c1-3-28-30(26,29-4-2)6-5-27-14-10-23(9-13(14)11-24)8-12-7-20-16-15(12)21-18(19)22-17(16)25;1-2-7-4-18(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/h7,13-14,20,24H,3-6,8-11H2,1-2H3,(H3,19,21,22,25);3,7,9,15,19H,2,4-6H2,1H3,(H3,14,16,17,20);3-6H2,1-2H3
InChIKeyRWFQGHASIFZCJX-UHFFFAOYSA-N
MW1034.99 g/mol
LogP3.06
Rot. Bonds22

About 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;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-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate (PubChem CID 160746279) has the molecular formula C38H63F3N10O14P2S and a molecular weight of 1034.99 g/mol. Its IUPAC name is 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;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-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate
PubChem CID160746279
Molecular FormulaC38H63F3N10O14P2S
Molecular Weight1034.99 g/mol
Exact Mass1034.37
IUPAC Name2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-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)(CCOC1CN(Cc2c[nH]c3c(=O)[nH]c(N)nc23)CC1CO)OCC.CCOP(=O)(CCOS(=O)(=O)C(F)(F)F)OCC
InChIInChI=1S/C18H30N5O6P.C13H19N5O2.C7H14F3O6PS/c1-3-28-30(26,29-4-2)6-5-27-14-10-23(9-13(14)11-24)8-12-7-20-16-15(12)21-18(19)22-17(16)25;1-2-7-4-18(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/h7,13-14,20,24H,3-6,8-11H2,1-2H3,(H3,19,21,22,25);3,7,9,15,19H,2,4-6H2,1H3,(H3,14,16,17,20);3-6H2,1-2H3
InChIKeyRWFQGHASIFZCJX-UHFFFAOYSA-N
XLogP3.06
TPSA345.72 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.99
LogP ≤ 53.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;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-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-amino-7-[(3-ethyl-4-hydroxypyrrolidin-1-yl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;2-diethoxyphosphorylethyl trifluoromethanesulfonate (CID 160746279) is 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;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-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;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-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;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)(CCOC1CN(Cc2c[nH]c3c(=O)[nH]c(N)nc23)CC1CO)OCC.CCOP(=O)(CCOS(=O)(=O)C(F)(F)F)OCC.
What is the InChIKey of 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;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 RWFQGHASIFZCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N5O6P.C13H19N5O2.C7H14F3O6PS/c1-3-28-30(26,29-4-2)6-5-27-14-10-23(9-13(14)11-24)8-12-7-20-16-15(12)21-18(19)22-17(16)25;1-2-7-4-18(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/h7,13-14,20,24H,3-6,8-11H2,1-2H3,(H3,19,21,22,25);3,7,9,15,19H,2,4-6H2,1H3,(H3,14,16,17,20);3-6H2,1-2H3.
What are the key properties of 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;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-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;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 1034.99 g/mol, XLogP of 3.06, 22 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;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 160746279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).