2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol

C18H23N11O5 — CID 167673494

IUPAC2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol
SMILESC[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1.C[C@H](O)[C@H](O)c1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C9H12N6O2.C9H11N5O3/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8;1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,16-17H,1H3,(H4,10,11,12,14,15);2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t2*3-,6-/m00/s1
InChIKeyULXWESNNEUIGDU-DUMFFSOPSA-N
MW473.45 g/mol
LogP-2.29
Rot. Bonds4

About 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol

2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol (PubChem CID 167673494) has the molecular formula C18H23N11O5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol.

Molecular Properties

Compound Name2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol
PubChem CID167673494
Molecular FormulaC18H23N11O5
Molecular Weight473.45 g/mol
Exact Mass473.19
IUPAC Name2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol
SMILESC[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1.C[C@H](O)[C@H](O)c1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C9H12N6O2.C9H11N5O3/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8;1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,16-17H,1H3,(H4,10,11,12,14,15);2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t2*3-,6-/m00/s1
InChIKeyULXWESNNEUIGDU-DUMFFSOPSA-N
XLogP-2.29
TPSA282.07 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500473.45
LogP ≤ 5-2.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol with MolForge

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Related Compounds

2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one
CID 135408877
[(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate
CID 162659425
6-(1-bromoethyl)pteridine-2,4-diamine;hydrobromide
CID 18540584
2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one
CID 163537979
2-amino-6-[(1R,2S)-1-hydroxy-2-[(2R,3R,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxypropyl]-3H-pteridin-4-one
CID 137246677
2-amino-6-[(1R,2S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-3H-pteridin-4-one
CID 136828620
N-[(2R,3R,4R,5S,6R)-2-[(1S,2R)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-hydroxypropan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 136775302
2-amino-4-oxo-3H-pteridine-6-carbaldehyde
CID 135409352
2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one
CID 135838784
2-amino-3H-pteridin-4-one;methanamine
CID 146301753
2-amino-6-(3-hydroxypropyl)-3H-pteridin-4-one
CID 137234292
6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid
CID 158588014

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol?
The IUPAC name of 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol (CID 167673494) is 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol.
What is the SMILES notation for 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol?
The canonical SMILES for 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol is C[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1.C[C@H](O)[C@H](O)c1cnc2nc(N)nc(N)c2n1.
What is the InChIKey of 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol?
The InChIKey is ULXWESNNEUIGDU-DUMFFSOPSA-N. The full InChI is InChI=1S/C9H12N6O2.C9H11N5O3/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8;1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,16-17H,1H3,(H4,10,11,12,14,15);2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t2*3-,6-/m00/s1.
What are the key properties of 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol?
2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol has a molecular weight of 473.45 g/mol, XLogP of -2.29, 4 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one;(1R,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol is sourced from PubChem (CID 167673494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).