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

C15H21N5O8 — CID 136828620

IUPAC2-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
SMILESC[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cnc2nc(N)[nH]c(=O)c2n1
InChIInChI=1S/C15H21N5O8/c1-4(22)11(28-14-10(25)9(24)8(23)6(3-21)27-14)5-2-17-12-7(18-5)13(26)20-15(16)19-12/h2,4,6,8-11,14,21-25H,3H2,1H3,(H3,16,17,19,20,26)/t4-,6+,8+,9-,10+,11-,14-/m0/s1
InChIKeyVAHCJTYAUFBWDI-WIMBVYBUSA-N
MW399.36 g/mol
LogP-3.47
Rot. Bonds5

About 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

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 (PubChem CID 136828620) has the molecular formula C15H21N5O8 and a molecular weight of 399.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID136828620
Molecular FormulaC15H21N5O8
Molecular Weight399.36 g/mol
Exact Mass399.14
IUPAC Name2-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
SMILESC[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cnc2nc(N)[nH]c(=O)c2n1
InChIInChI=1S/C15H21N5O8/c1-4(22)11(28-14-10(25)9(24)8(23)6(3-21)27-14)5-2-17-12-7(18-5)13(26)20-15(16)19-12/h2,4,6,8-11,14,21-25H,3H2,1H3,(H3,16,17,19,20,26)/t4-,6+,8+,9-,10+,11-,14-/m0/s1
InChIKeyVAHCJTYAUFBWDI-WIMBVYBUSA-N
XLogP-3.47
TPSA217.16 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500399.36
LogP ≤ 5-3.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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)-1-hydroxy-2-[(2R,3R,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxypropyl]-3H-pteridin-4-one
CID 137246677
[(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate
CID 162659425
2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one
CID 135408877
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
(2R,3R,4R,5S,6S)-2-[(1S,2S)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98598314
(2S,3S,4R,5R,6S)-2-[(1R,2R)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124903539
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10569441
(2R,3S,4R,5S,6S)-2-[(1S,2R)-2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 26117972
2-amino-9-[(2R,3R,4R,5R)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137139921
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1,2,4-trihydroxypentan-3-yloxy)oxane-3,4,5-triol
CID 18639325
2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135569032

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cnc2nc(N)[nH]c(=O)c2n1.
What is the InChIKey of 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?
The InChIKey is VAHCJTYAUFBWDI-WIMBVYBUSA-N. The full InChI is InChI=1S/C15H21N5O8/c1-4(22)11(28-14-10(25)9(24)8(23)6(3-21)27-14)5-2-17-12-7(18-5)13(26)20-15(16)19-12/h2,4,6,8-11,14,21-25H,3H2,1H3,(H3,16,17,19,20,26)/t4-,6+,8+,9-,10+,11-,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 399.36 g/mol, XLogP of -3.47, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136828620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).