(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one

C14H22N6O4 — CID 135914681

IUPAC(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one
SMILESC[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1C(=O)[C@@H]1CCCN1
InChIInChI=1S/C14H22N6O4/c1-6(21)10(22)8-5-17-11-9(12(23)19-14(15)18-11)20(8)13(24)7-3-2-4-16-7/h6-8,10,16,21-22H,2-5H2,1H3,(H4,15,17,18,19,23)/t6-,7-,8+,10-/m0/s1
InChIKeyZHXNZMIPSMFHHC-OORONAJNSA-N
MW338.37 g/mol
LogP-2.03
Rot. Bonds3

About (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one

(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one (PubChem CID 135914681) has the molecular formula C14H22N6O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one.

Molecular Properties

Compound Name(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one
PubChem CID135914681
Molecular FormulaC14H22N6O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one
SMILESC[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1C(=O)[C@@H]1CCCN1
InChIInChI=1S/C14H22N6O4/c1-6(21)10(22)8-5-17-11-9(12(23)19-14(15)18-11)20(8)13(24)7-3-2-4-16-7/h6-8,10,16,21-22H,2-5H2,1H3,(H4,15,17,18,19,23)/t6-,7-,8+,10-/m0/s1
InChIKeyZHXNZMIPSMFHHC-OORONAJNSA-N
XLogP-2.03
TPSA156.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.37
LogP ≤ 5-2.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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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
[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
N-[(1R)-1-hydroxyethyl]pyrrolidine-2-carboxamide
CID 175256598
N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119310286
(2R)-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride
CID 139022811
2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
CID 170057866
N-[(1R)-1-pyridin-4-ylethyl]piperidine-2-carboxamide
CID 81410506
4-oxo-1-(pyrrolidine-2-carbonyl)azetidine-2-carbonitrile
CID 10352582
(2S,3R)-3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoic acid
CID 104965322
[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 129412705
(2S)-N-[1-(1H-pyrazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 106212913
(2R)-N-(3-hydroxybutan-2-yl)piperidine-2-carboxamide
CID 130934408

Frequently Asked Questions

What is the IUPAC name of (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one?
The IUPAC name of (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one (CID 135914681) is (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one.
What is the SMILES notation for (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one?
The canonical SMILES for (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one is C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1C(=O)[C@@H]1CCCN1.
What is the InChIKey of (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one?
The InChIKey is ZHXNZMIPSMFHHC-OORONAJNSA-N. The full InChI is InChI=1S/C14H22N6O4/c1-6(21)10(22)8-5-17-11-9(12(23)19-14(15)18-11)20(8)13(24)7-3-2-4-16-7/h6-8,10,16,21-22H,2-5H2,1H3,(H4,15,17,18,19,23)/t6-,7-,8+,10-/m0/s1.
What are the key properties of (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one?
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one has a molecular weight of 338.37 g/mol, XLogP of -2.03, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5-[(2S)-pyrrolidine-2-carbonyl]-3,6,7,8-tetrahydropteridin-4-one is sourced from PubChem (CID 135914681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).