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

C18H27N5O8 — CID 137246677

IUPAC2-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
SMILESCO[C@@H]1[C@@H](OC)[C@H](CO)O[C@@H](O[C@@H](C)[C@H](O)c2cnc3nc(N)[nH]c(=O)c3n2)[C@@H]1OC
InChIInChI=1S/C18H27N5O8/c1-7(11(25)8-5-20-15-10(21-8)16(26)23-18(19)22-15)30-17-14(29-4)13(28-3)12(27-2)9(6-24)31-17/h5,7,9,11-14,17,24-25H,6H2,1-4H3,(H3,19,20,22,23,26)/t7-,9-,11-,12-,13+,14+,17+/m0/s1
InChIKeyDGKUISNXCLDEPS-GFVKFAMKSA-N
MW441.44 g/mol
LogP-1.50
Rot. Bonds8

About 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

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 (PubChem CID 137246677) has the molecular formula C18H27N5O8 and a molecular weight of 441.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID137246677
Molecular FormulaC18H27N5O8
Molecular Weight441.44 g/mol
Exact Mass441.19
IUPAC Name2-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
SMILESCO[C@@H]1[C@@H](OC)[C@H](CO)O[C@@H](O[C@@H](C)[C@H](O)c2cnc3nc(N)[nH]c(=O)c3n2)[C@@H]1OC
InChIInChI=1S/C18H27N5O8/c1-7(11(25)8-5-20-15-10(21-8)16(26)23-18(19)22-15)30-17-14(29-4)13(28-3)12(27-2)9(6-24)31-17/h5,7,9,11-14,17,24-25H,6H2,1-4H3,(H3,19,20,22,23,26)/t7-,9-,11-,12-,13+,14+,17+/m0/s1
InChIKeyDGKUISNXCLDEPS-GFVKFAMKSA-N
XLogP-1.50
TPSA184.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 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 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)-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-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
[(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate
CID 162659425
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one
CID 163537979
2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one
CID 135838784
2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate
CID 135764586
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 137293470
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
2-amino-6-(3-hydroxypropyl)-3H-pteridin-4-one
CID 137234292

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1[C@@H](OC)[C@H](CO)O[C@@H](O[C@@H](C)[C@H](O)c2cnc3nc(N)[nH]c(=O)c3n2)[C@@H]1OC.
What is the InChIKey of 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?
The InChIKey is DGKUISNXCLDEPS-GFVKFAMKSA-N. The full InChI is InChI=1S/C18H27N5O8/c1-7(11(25)8-5-20-15-10(21-8)16(26)23-18(19)22-15)30-17-14(29-4)13(28-3)12(27-2)9(6-24)31-17/h5,7,9,11-14,17,24-25H,6H2,1-4H3,(H3,19,20,22,23,26)/t7-,9-,11-,12-,13+,14+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 441.44 g/mol, XLogP of -1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137246677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).