(3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol

C11H15FN7O5P — CID 70899795

IUPAC(3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1OC(/C=C/P(=O)(NO)NO)[C@@H](O)[C@H]1F
InChIInChI=1S/C11H15FN7O5P/c12-6-8(20)5(1-2-25(23,17-21)18-22)24-11(6)19-4-16-7-9(13)14-3-15-10(7)19/h1-6,8,11,20-22H,(H2,13,14,15)(H2,17,18,23)/b2-1+/t5?,6-,8-,11-/m1/s1
InChIKeyCXCHSQZRXCDHEJ-RNRLMEDWSA-N
MW375.26 g/mol
LogP-0.33
Rot. Bonds5

About (3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol

(3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol (PubChem CID 70899795) has the molecular formula C11H15FN7O5P and a molecular weight of 375.26 g/mol. Its IUPAC name is (3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol.

Molecular Properties

Compound Name(3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol
PubChem CID70899795
Molecular FormulaC11H15FN7O5P
Molecular Weight375.26 g/mol
Exact Mass375.09
IUPAC Name(3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1OC(/C=C/P(=O)(NO)NO)[C@@H](O)[C@H]1F
InChIInChI=1S/C11H15FN7O5P/c12-6-8(20)5(1-2-25(23,17-21)18-22)24-11(6)19-4-16-7-9(13)14-3-15-10(7)19/h1-6,8,11,20-22H,(H2,13,14,15)(H2,17,18,23)/b2-1+/t5?,6-,8-,11-/m1/s1
InChIKeyCXCHSQZRXCDHEJ-RNRLMEDWSA-N
XLogP-0.33
TPSA180.67 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.26
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol
CID 73351968
[(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid
CID 25153376
methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate
CID 164788451
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 59289290
(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940294
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-ethenyloxolane-3,4-diol
CID 10400520
[(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 25150993
(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol
CID 46875931
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 138705702
(2R,3S,5R)-5-(aminomethyl)-2-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol
CID 21145488
(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
CID 166086619
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol?
The IUPAC name of (3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol (CID 70899795) is (3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol.
What is the SMILES notation for (3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol?
The canonical SMILES for (3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol is Nc1ncnc2c1ncn2[C@@H]1OC(/C=C/P(=O)(NO)NO)[C@@H](O)[C@H]1F.
What is the InChIKey of (3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol?
The InChIKey is CXCHSQZRXCDHEJ-RNRLMEDWSA-N. The full InChI is InChI=1S/C11H15FN7O5P/c12-6-8(20)5(1-2-25(23,17-21)18-22)24-11(6)19-4-16-7-9(13)14-3-15-10(7)19/h1-6,8,11,20-22H,(H2,13,14,15)(H2,17,18,23)/b2-1+/t5?,6-,8-,11-/m1/s1.
What are the key properties of (3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol?
(3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol has a molecular weight of 375.26 g/mol, XLogP of -0.33, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol is sourced from PubChem (CID 70899795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).