2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid

C12H16N5O9P — CID 75587303

IUPAC2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
SMILESNc1ncnc2c1ncn2C1OC(COC(C(=O)O)P(=O)(O)O)C(O)C1O
InChIInChI=1S/C12H16N5O9P/c13-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(26-10)1-25-12(11(20)21)27(22,23)24/h2-4,6-7,10,12,18-19H,1H2,(H,20,21)(H2,13,14,15)(H2,22,23,24)
InChIKeyFMUBZCDCFYIVTM-UHFFFAOYSA-N
MW405.26 g/mol
LogP-2.37
Rot. Bonds6

About 2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid

2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid (PubChem CID 75587303) has the molecular formula C12H16N5O9P and a molecular weight of 405.26 g/mol. Its IUPAC name is 2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid.

Molecular Properties

Compound Name2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
PubChem CID75587303
Molecular FormulaC12H16N5O9P
Molecular Weight405.26 g/mol
Exact Mass405.07
IUPAC Name2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
SMILESNc1ncnc2c1ncn2C1OC(COC(C(=O)O)P(=O)(O)O)C(O)C1O
InChIInChI=1S/C12H16N5O9P/c13-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(26-10)1-25-12(11(20)21)27(22,23)24/h2-4,6-7,10,12,18-19H,1H2,(H,20,21)(H2,13,14,15)(H2,22,23,24)
InChIKeyFMUBZCDCFYIVTM-UHFFFAOYSA-N
XLogP-2.37
TPSA223.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500405.26
LogP ≤ 5-2.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
CID 118472759
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118478549
(2R)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469395
(2S)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469817
2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118478640
[1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid
CID 123723936
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469753
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium
CID 78350453
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium
CID 174086107
CID 131877550
CID 131877550
[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 91691114

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?
The IUPAC name of 2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid (CID 75587303) is 2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid.
What is the SMILES notation for 2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?
The canonical SMILES for 2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid is Nc1ncnc2c1ncn2C1OC(COC(C(=O)O)P(=O)(O)O)C(O)C1O.
What is the InChIKey of 2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?
The InChIKey is FMUBZCDCFYIVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N5O9P/c13-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(26-10)1-25-12(11(20)21)27(22,23)24/h2-4,6-7,10,12,18-19H,1H2,(H,20,21)(H2,13,14,15)(H2,22,23,24).
What are the key properties of 2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?
2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid has a molecular weight of 405.26 g/mol, XLogP of -2.37, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid is sourced from PubChem (CID 75587303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).