2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid

C13H16N5O5P — CID 123622525

IUPAC2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid
SMILESNc1ncnc2c1ncn2[C@@H]1C(O)C(O)C2(C=CP(=O)(O)O)CC12
InChIInChI=1S/C13H16N5O5P/c14-11-7-12(16-4-15-11)18(5-17-7)8-6-3-13(6,10(20)9(8)19)1-2-24(21,22)23/h1-2,4-6,8-10,19-20H,3H2,(H2,14,15,16)(H2,21,22,23)/t6?,8-,9?,10?,13?/m0/s1
InChIKeyXGKYCSUSLVPIMR-ABPUAYKZSA-N
MW353.28 g/mol
LogP-0.62
Rot. Bonds3

About 2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid

2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid (PubChem CID 123622525) has the molecular formula C13H16N5O5P and a molecular weight of 353.28 g/mol. Its IUPAC name is 2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid.

Molecular Properties

Compound Name2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid
PubChem CID123622525
Molecular FormulaC13H16N5O5P
Molecular Weight353.28 g/mol
Exact Mass353.09
IUPAC Name2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid
SMILESNc1ncnc2c1ncn2[C@@H]1C(O)C(O)C2(C=CP(=O)(O)O)CC12
InChIInChI=1S/C13H16N5O5P/c14-11-7-12(16-4-15-11)18(5-17-7)8-6-3-13(6,10(20)9(8)19)1-2-24(21,22)23/h1-2,4-6,8-10,19-20H,3H2,(H2,14,15,16)(H2,21,22,23)/t6?,8-,9?,10?,13?/m0/s1
InChIKeyXGKYCSUSLVPIMR-ABPUAYKZSA-N
XLogP-0.62
TPSA167.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid with MolForge

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Related Compounds

(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
(1R,2S,3R,4R,5R,7S)-3-(6-aminopurin-9-yl)bicyclo[2.2.1]heptane-1,2,5,7-tetrol
CID 18388896
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate
CID 91654157
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236
aminophosphonic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67178722
[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
CID 66985221
[(2R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate
CID 67233006
[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 133126807
[(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 71313042
[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481006
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid?
The IUPAC name of 2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid (CID 123622525) is 2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid.
What is the SMILES notation for 2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid?
The canonical SMILES for 2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid is Nc1ncnc2c1ncn2[C@@H]1C(O)C(O)C2(C=CP(=O)(O)O)CC12.
What is the InChIKey of 2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid?
The InChIKey is XGKYCSUSLVPIMR-ABPUAYKZSA-N. The full InChI is InChI=1S/C13H16N5O5P/c14-11-7-12(16-4-15-11)18(5-17-7)8-6-3-13(6,10(20)9(8)19)1-2-24(21,22)23/h1-2,4-6,8-10,19-20H,3H2,(H2,14,15,16)(H2,21,22,23)/t6?,8-,9?,10?,13?/m0/s1.
What are the key properties of 2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid?
2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid has a molecular weight of 353.28 g/mol, XLogP of -0.62, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethenylphosphonic acid is sourced from PubChem (CID 123622525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).