tert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate

C21H32F3N4O11PS — CID 136597625

IUPACtert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1c1c[nH]c2c(=O)[nH]cnc12.CCOP(C)(=O)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H22N4O6.C5H10F3O5PS/c1-16(2,3)26-15(25)20-8(5-21)12(22)13(23)11(20)7-4-17-10-9(7)18-6-19-14(10)24;1-3-12-14(2,9)4-13-15(10,11)5(6,7)8/h4,6,8,11-13,17,21-23H,5H2,1-3H3,(H,18,19,24);3-4H2,1-2H3/t8-,11-,12-,13+;/m1./s1
InChIKeyVCKAURSAPSOHAS-MRFBDGFPSA-N
MW636.54 g/mol
LogP1.38
Rot. Bonds7

About tert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate

tert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate (PubChem CID 136597625) has the molecular formula C21H32F3N4O11PS and a molecular weight of 636.54 g/mol. Its IUPAC name is tert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate
PubChem CID136597625
Molecular FormulaC21H32F3N4O11PS
Molecular Weight636.54 g/mol
Exact Mass636.15
IUPAC Nametert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1c1c[nH]c2c(=O)[nH]cnc12.CCOP(C)(=O)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H22N4O6.C5H10F3O5PS/c1-16(2,3)26-15(25)20-8(5-21)12(22)13(23)11(20)7-4-17-10-9(7)18-6-19-14(10)24;1-3-12-14(2,9)4-13-15(10,11)5(6,7)8/h4,6,8,11-13,17,21-23H,5H2,1-3H3,(H,18,19,24);3-4H2,1-2H3/t8-,11-,12-,13+;/m1./s1
InChIKeyVCKAURSAPSOHAS-MRFBDGFPSA-N
XLogP1.38
TPSA221.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.54
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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 tert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3aS,4R,6R,6aR)-4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 126625727
tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 144630148
(2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 90008150
tert-butyl (6aR,8R,9aS)-8-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
CID 170851342
tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate
CID 11686244
[(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate
CID 118214846
tert-butyl 1,4-dihydroxy-5-(hydroxymethyl)-2-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3-carboxylate
CID 87590250
tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate
CID 146157037
tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 25053374
7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(E)-2-phenylethenyl]cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 159682793
7-[(2S,3R,5R)-3-hydroxy-5-methylpyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 142985341
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate?
The IUPAC name of tert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate (CID 136597625) is tert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate?
The canonical SMILES for tert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate is CC(C)(C)OC(=O)N1[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1c1c[nH]c2c(=O)[nH]cnc12.CCOP(C)(=O)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate?
The InChIKey is VCKAURSAPSOHAS-MRFBDGFPSA-N. The full InChI is InChI=1S/C16H22N4O6.C5H10F3O5PS/c1-16(2,3)26-15(25)20-8(5-21)12(22)13(23)11(20)7-4-17-10-9(7)18-6-19-14(10)24;1-3-12-14(2,9)4-13-15(10,11)5(6,7)8/h4,6,8,11-13,17,21-23H,5H2,1-3H3,(H,18,19,24);3-4H2,1-2H3/t8-,11-,12-,13+;/m1./s1.
What are the key properties of tert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate?
tert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate has a molecular weight of 636.54 g/mol, XLogP of 1.38, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 136597625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).