[(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid

C11H14N5O6P — CID 25152538

IUPAC[(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
SMILESNc1ncnc2c1cnn2[C@@H]1O[C@H](/C=C/P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H14N5O6P/c12-9-5-3-15-16(10(5)14-4-13-9)11-8(18)7(17)6(22-11)1-2-23(19,20)21/h1-4,6-8,11,17-18H,(H2,12,13,14)(H2,19,20,21)/b2-1+/t6-,7-,8-,11-/m1/s1
InChIKeyMRLVRLAKAXAHQV-HHBZMTIVSA-N
MW343.24 g/mol
LogP-1.28
Rot. Bonds3

About [(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid

[(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid (PubChem CID 25152538) has the molecular formula C11H14N5O6P and a molecular weight of 343.24 g/mol. Its IUPAC name is [(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
PubChem CID25152538
Molecular FormulaC11H14N5O6P
Molecular Weight343.24 g/mol
Exact Mass343.07
IUPAC Name[(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
SMILESNc1ncnc2c1cnn2[C@@H]1O[C@H](/C=C/P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H14N5O6P/c12-9-5-3-15-16(10(5)14-4-13-9)11-8(18)7(17)6(22-11)1-2-23(19,20)21/h1-4,6-8,11,17-18H,(H2,12,13,14)(H2,19,20,21)/b2-1+/t6-,7-,8-,11-/m1/s1
InChIKeyMRLVRLAKAXAHQV-HHBZMTIVSA-N
XLogP-1.28
TPSA176.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 5-1.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 90838874
N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
CID 59289252
6-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 584565
[(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
CID 171447630
(1R,4S)-4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopent-2-en-1-ol
CID 10584870
4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopent-2-en-1-ol
CID 46741392
(3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol
CID 70899795
(1R,2S,5S)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopent-3-ene-1,2-diol
CID 10823523
(1S,2R,3S,4R)-4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1,2,3-triol
CID 10243872
[(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid
CID 59289226
(2R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)cyclobutan-1-ol
CID 59796188
(2R,3S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 14188467

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid (CID 25152538) is [(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid is Nc1ncnc2c1cnn2[C@@H]1O[C@H](/C=C/P(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid?
The InChIKey is MRLVRLAKAXAHQV-HHBZMTIVSA-N. The full InChI is InChI=1S/C11H14N5O6P/c12-9-5-3-15-16(10(5)14-4-13-9)11-8(18)7(17)6(22-11)1-2-23(19,20)21/h1-4,6-8,11,17-18H,(H2,12,13,14)(H2,19,20,21)/b2-1+/t6-,7-,8-,11-/m1/s1.
What are the key properties of [(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid?
[(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid has a molecular weight of 343.24 g/mol, XLogP of -1.28, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid is sourced from PubChem (CID 25152538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).