2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one

C9H11N5O4 — CID 135408877

IUPAC2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one
SMILESNc1nc2ncc(C(O)C(O)CO)nc2c(=O)[nH]1
InChIInChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)
InChIKeyBMQYVXCPAOLZOK-UHFFFAOYSA-N
MW253.22 g/mol
LogP-2.32
Rot. Bonds3

About 2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one

2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one (PubChem CID 135408877) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one.

Molecular Properties

Compound Name2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one
PubChem CID135408877
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC Name2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one
SMILESNc1nc2ncc(C(O)C(O)CO)nc2c(=O)[nH]1
InChIInChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)
InChIKeyBMQYVXCPAOLZOK-UHFFFAOYSA-N
XLogP-2.32
TPSA158.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one
CID 135838784
6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one
CID 136646470
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
2-amino-6-(3-hydroxypropyl)-3H-pteridin-4-one
CID 137234292
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-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate
CID 135764586
2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one
CID 163537979
[(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate
CID 162659425
3-[2-amino-4-oxo-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-3-yl]propanoic acid
CID 69486186
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-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
2-amino-4-oxo-3H-pteridine-6-carbaldehyde
CID 135409352

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one?
The IUPAC name of 2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one (CID 135408877) is 2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one.
What is the SMILES notation for 2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one?
The canonical SMILES for 2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one is Nc1nc2ncc(C(O)C(O)CO)nc2c(=O)[nH]1.
What is the InChIKey of 2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one?
The InChIKey is BMQYVXCPAOLZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18).
What are the key properties of 2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one?
2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one has a molecular weight of 253.22 g/mol, XLogP of -2.32, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one is sourced from PubChem (CID 135408877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).