[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate

C12H18N5O7P — CID 163578547

IUPAC[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
SMILESCCC1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(OC)C1OP(=O)(O)O
InChIInChI=1S/C12H18N5O7P/c1-3-5-7(24-25(19,20)21)8(22-2)11(23-5)17-4-14-6-9(17)15-12(13)16-10(6)18/h4-5,7-8,11H,3H2,1-2H3,(H2,19,20,21)(H3,13,15,16,18)/t5?,7?,8?,11-/m1/s1
InChIKeyGFPHZSSEXRGAKW-DFKYELRASA-N
MW375.28 g/mol
LogP-0.50
Rot. Bonds5

About [(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate

[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate (PubChem CID 163578547) has the molecular formula C12H18N5O7P and a molecular weight of 375.28 g/mol. Its IUPAC name is [(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
PubChem CID163578547
Molecular FormulaC12H18N5O7P
Molecular Weight375.28 g/mol
Exact Mass375.09
IUPAC Name[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
SMILESCCC1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(OC)C1OP(=O)(O)O
InChIInChI=1S/C12H18N5O7P/c1-3-5-7(24-25(19,20)21)8(22-2)11(23-5)17-4-14-6-9(17)15-12(13)16-10(6)18/h4-5,7-8,11H,3H2,1-2H3,(H2,19,20,21)(H3,13,15,16,18)/t5?,7?,8?,11-/m1/s1
InChIKeyGFPHZSSEXRGAKW-DFKYELRASA-N
XLogP-0.50
TPSA174.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 170458687
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 136994610
[(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate
CID 173465350
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluorooxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 155784041
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
2-amino-9-[(2R,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate;9-[(2R,4S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-amine
CID 159015180
CID 170845327
CID 170845327
[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136619901
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
CID 137179828
CID 137179828
Guanosine-3'-monophosphate disodium
CID 170847403

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate (CID 163578547) is [(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate is CCC1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(OC)C1OP(=O)(O)O.
What is the InChIKey of [(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate?
The InChIKey is GFPHZSSEXRGAKW-DFKYELRASA-N. The full InChI is InChI=1S/C12H18N5O7P/c1-3-5-7(24-25(19,20)21)8(22-2)11(23-5)17-4-14-6-9(17)15-12(13)16-10(6)18/h4-5,7-8,11H,3H2,1-2H3,(H2,19,20,21)(H3,13,15,16,18)/t5?,7?,8?,11-/m1/s1.
What are the key properties of [(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate?
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate has a molecular weight of 375.28 g/mol, XLogP of -0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 163578547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).