2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid

C11H17N6O4P — CID 102480260

IUPAC2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid
SMILESNc1ncnc2c1ncn2[C@@H]1CN(CCP(=O)(O)O)C[C@H]1O
InChIInChI=1S/C11H17N6O4P/c12-10-9-11(14-5-13-10)17(6-15-9)7-3-16(4-8(7)18)1-2-22(19,20)21/h5-8,18H,1-4H2,(H2,12,13,14)(H2,19,20,21)/t7-,8-/m1/s1
InChIKeyHEFYJKFPHJGTNH-HTQZYQBOSA-N
MW328.27 g/mol
LogP-1.20
Rot. Bonds4

About 2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid

2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid (PubChem CID 102480260) has the molecular formula C11H17N6O4P and a molecular weight of 328.27 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid
PubChem CID102480260
Molecular FormulaC11H17N6O4P
Molecular Weight328.27 g/mol
Exact Mass328.10
IUPAC Name2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid
SMILESNc1ncnc2c1ncn2[C@@H]1CN(CCP(=O)(O)O)C[C@H]1O
InChIInChI=1S/C11H17N6O4P/c12-10-9-11(14-5-13-10)17(6-15-9)7-3-16(4-8(7)18)1-2-22(19,20)21/h5-8,18H,1-4H2,(H2,12,13,14)(H2,19,20,21)/t7-,8-/m1/s1
InChIKeyHEFYJKFPHJGTNH-HTQZYQBOSA-N
XLogP-1.20
TPSA150.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid
CID 50900871
[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
CID 15954478
(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 133065213
4-(aminomethyl)-2-(6-aminopurin-9-yl)cyclopentan-1-ol
CID 144745895
[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
CID 146313430
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 46228943
(1R,2S,3S)-3-(6-aminopurin-9-yl)cyclopentane-1,2-diol;hydrochloride
CID 67400783
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 57356996
(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
[(1R,2S)-2-(6-aminopurin-9-yl)cyclobutyl]methanol
CID 15332075

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid (CID 102480260) is 2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid is Nc1ncnc2c1ncn2[C@@H]1CN(CCP(=O)(O)O)C[C@H]1O.
What is the InChIKey of 2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid?
The InChIKey is HEFYJKFPHJGTNH-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H17N6O4P/c12-10-9-11(14-5-13-10)17(6-15-9)7-3-16(4-8(7)18)1-2-22(19,20)21/h5-8,18H,1-4H2,(H2,12,13,14)(H2,19,20,21)/t7-,8-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid?
2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid has a molecular weight of 328.27 g/mol, XLogP of -1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 102480260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).