[(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid

C9H12N5O4P — CID 67880433

IUPAC[(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid
SMILESNc1ncnc2c1ncn2C[C@H](O)/C=C/P(=O)(O)O
InChIInChI=1S/C9H12N5O4P/c10-8-7-9(12-4-11-8)14(5-13-7)3-6(15)1-2-19(16,17)18/h1-2,4-6,15H,3H2,(H2,10,11,12)(H2,16,17,18)/b2-1+/t6-/m1/s1
InChIKeyMBAAIRRTXBAEIY-UGQQDIOTSA-N
MW285.20 g/mol
LogP-0.54
Rot. Bonds4

About [(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid

[(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid (PubChem CID 67880433) has the molecular formula C9H12N5O4P and a molecular weight of 285.20 g/mol. Its IUPAC name is [(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid
PubChem CID67880433
Molecular FormulaC9H12N5O4P
Molecular Weight285.20 g/mol
Exact Mass285.06
IUPAC Name[(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid
SMILESNc1ncnc2c1ncn2C[C@H](O)/C=C/P(=O)(O)O
InChIInChI=1S/C9H12N5O4P/c10-8-7-9(12-4-11-8)14(5-13-7)3-6(15)1-2-19(16,17)18/h1-2,4-6,15H,3H2,(H2,10,11,12)(H2,16,17,18)/b2-1+/t6-/m1/s1
InChIKeyMBAAIRRTXBAEIY-UGQQDIOTSA-N
XLogP-0.54
TPSA147.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid
CID 54118181
[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
CID 146313430
[(E)-3-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880407
2-methoxyethyl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
CID 5271673
2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
[(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid
CID 163197516
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880418
[(E)-5-(6-aminopurin-9-yl)pent-3-enyl]phosphonic acid
CID 15986887
methyl 4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
CID 585243

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid?
The IUPAC name of [(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid (CID 67880433) is [(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid.
What is the SMILES notation for [(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid?
The canonical SMILES for [(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid is Nc1ncnc2c1ncn2C[C@H](O)/C=C/P(=O)(O)O.
What is the InChIKey of [(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid?
The InChIKey is MBAAIRRTXBAEIY-UGQQDIOTSA-N. The full InChI is InChI=1S/C9H12N5O4P/c10-8-7-9(12-4-11-8)14(5-13-7)3-6(15)1-2-19(16,17)18/h1-2,4-6,15H,3H2,(H2,10,11,12)(H2,16,17,18)/b2-1+/t6-/m1/s1.
What are the key properties of [(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid?
[(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid has a molecular weight of 285.20 g/mol, XLogP of -0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid is sourced from PubChem (CID 67880433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).