[(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate

C9H11N5O9S2 — CID 162659425

IUPAC[(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate
SMILESC[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)c1cnc2nc(N)[nH]c(=O)c2n1
InChIInChI=1S/C9H11N5O9S2/c1-3(22-24(16,17)18)6(23-25(19,20)21)4-2-11-7-5(12-4)8(15)14-9(10)13-7/h2-3,6H,1H3,(H,16,17,18)(H,19,20,21)(H3,10,11,13,14,15)/t3-,6-/m0/s1
InChIKeyIDPNOXFZJYIENF-DZSWIPIPSA-N
MW397.35 g/mol
LogP-1.64
Rot. Bonds6

About [(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate

[(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate (PubChem CID 162659425) has the molecular formula C9H11N5O9S2 and a molecular weight of 397.35 g/mol. Its IUPAC name is [(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate
PubChem CID162659425
Molecular FormulaC9H11N5O9S2
Molecular Weight397.35 g/mol
Exact Mass397.00
IUPAC Name[(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate
SMILESC[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)c1cnc2nc(N)[nH]c(=O)c2n1
InChIInChI=1S/C9H11N5O9S2/c1-3(22-24(16,17)18)6(23-25(19,20)21)4-2-11-7-5(12-4)8(15)14-9(10)13-7/h2-3,6H,1H3,(H,16,17,18)(H,19,20,21)(H3,10,11,13,14,15)/t3-,6-/m0/s1
InChIKeyIDPNOXFZJYIENF-DZSWIPIPSA-N
XLogP-1.64
TPSA224.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.35
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
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-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-4-oxo-3H-pteridine-6-carbaldehyde
CID 135409352
2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate
CID 135764586
2-amino-3H-pteridin-4-one;methanamine
CID 146301753
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-(3-hydroxypropyl)-3H-pteridin-4-one
CID 137234292
6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid
CID 158588014
2-amino-3H-pteridin-4-one;azane
CID 174295951

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate?
The IUPAC name of [(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate (CID 162659425) is [(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate?
The canonical SMILES for [(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate is C[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)c1cnc2nc(N)[nH]c(=O)c2n1.
What is the InChIKey of [(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate?
The InChIKey is IDPNOXFZJYIENF-DZSWIPIPSA-N. The full InChI is InChI=1S/C9H11N5O9S2/c1-3(22-24(16,17)18)6(23-25(19,20)21)4-2-11-7-5(12-4)8(15)14-9(10)13-7/h2-3,6H,1H3,(H,16,17,18)(H,19,20,21)(H3,10,11,13,14,15)/t3-,6-/m0/s1.
What are the key properties of [(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate?
[(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate has a molecular weight of 397.35 g/mol, XLogP of -1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1-sulfooxypropan-2-yl] hydrogen sulfate is sourced from PubChem (CID 162659425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).