[1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride

C19H32Cl3N7O5 — CID 140539158

IUPAC[1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride
SMILESCC(OC(=O)C1CCCN1)C(OC(=O)C1CCCN1)C1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl.Cl
InChIInChI=1S/C19H29N7O5.3ClH/c1-9(30-17(28)10-4-2-6-21-10)14(31-18(29)11-5-3-7-22-11)12-8-23-15-13(24-12)16(27)26-19(20)25-15;;;/h9-12,14,21-22,24H,2-8H2,1H3,(H4,20,23,25,26,27);3*1H
InChIKeyNURSEFBIMJXVQA-UHFFFAOYSA-N
MW544.87 g/mol
LogP0.17
Rot. Bonds6

About [1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride

[1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride (PubChem CID 140539158) has the molecular formula C19H32Cl3N7O5 and a molecular weight of 544.87 g/mol. Its IUPAC name is [1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride.

Molecular Properties

Compound Name[1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride
PubChem CID140539158
Molecular FormulaC19H32Cl3N7O5
Molecular Weight544.87 g/mol
Exact Mass543.15
IUPAC Name[1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride
SMILESCC(OC(=O)C1CCCN1)C(OC(=O)C1CCCN1)C1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl.Cl
InChIInChI=1S/C19H29N7O5.3ClH/c1-9(30-17(28)10-4-2-6-21-10)14(31-18(29)11-5-3-7-22-11)12-8-23-15-13(24-12)16(27)26-19(20)25-15;;;/h9-12,14,21-22,24H,2-8H2,1H3,(H4,20,23,25,26,27);3*1H
InChIKeyNURSEFBIMJXVQA-UHFFFAOYSA-N
XLogP0.17
TPSA172.49 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.87
LogP ≤ 50.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride with MolForge

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Related Compounds

2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid
CID 143832258
2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
CID 170057866
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one
CID 135914681
(2-amino-1-cyclohexylpropyl) pyrrolidine-2-carboxylate
CID 70180771
2-amino-6-(propoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
CID 135674617
propan-2-yl (2R)-piperidine-2-carboxylate
CID 10197895
[(2R,3S)-3-amino-4-(2-aminoacetyl)oxy-4-oxobutan-2-yl] (2S)-pyrrolidine-2-carboxylate
CID 122511081
ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204
1-ethoxypropan-2-yl (2S)-pyrrolidine-2-carboxylate
CID 103489156
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
(2R)-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride
CID 139022811
[(2S,3S)-3-hydroxybutan-2-yl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 162899358

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride?
The IUPAC name of [1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride (CID 140539158) is [1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride.
What is the SMILES notation for [1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride?
The canonical SMILES for [1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride is CC(OC(=O)C1CCCN1)C(OC(=O)C1CCCN1)C1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl.Cl.
What is the InChIKey of [1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride?
The InChIKey is NURSEFBIMJXVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O5.3ClH/c1-9(30-17(28)10-4-2-6-21-10)14(31-18(29)11-5-3-7-22-11)12-8-23-15-13(24-12)16(27)26-19(20)25-15;;;/h9-12,14,21-22,24H,2-8H2,1H3,(H4,20,23,25,26,27);3*1H.
What are the key properties of [1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride?
[1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride has a molecular weight of 544.87 g/mol, XLogP of 0.17, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)-1-(pyrrolidine-2-carbonyloxy)propan-2-yl] pyrrolidine-2-carboxylate;trihydrochloride is sourced from PubChem (CID 140539158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).