(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol

C11H13FN8O3 — CID 91062063

IUPAC(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H](CF)[C@@H]1O
InChIInChI=1S/C11H13FN8O3/c12-1-5-7(22)11(2-21,18-19-14)23-10(5)20-4-17-6-8(13)15-3-16-9(6)20/h3-5,7,10,21-22H,1-2H2,(H2,13,15,16)/t5-,7-,10+,11+/m0/s1
InChIKeyNNAKLHCTFQPXPV-ICERDWBASA-N
MW324.28 g/mol
LogP-0.12
Rot. Bonds4

About (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 91062063) has the molecular formula C11H13FN8O3 and a molecular weight of 324.28 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID91062063
Molecular FormulaC11H13FN8O3
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Name(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H](CF)[C@@H]1O
InChIInChI=1S/C11H13FN8O3/c12-1-5-7(22)11(2-21,18-19-14)23-10(5)20-4-17-6-8(13)15-3-16-9(6)20/h3-5,7,10,21-22H,1-2H2,(H2,13,15,16)/t5-,7-,10+,11+/m0/s1
InChIKeyNNAKLHCTFQPXPV-ICERDWBASA-N
XLogP-0.12
TPSA168.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 121485697
(2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol
CID 57038042
(2R,3S,4R,5R)-2-azido-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 23519643
2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-ol
CID 123403670
[(2S,3S,4R)-4-(6-aminopurin-9-yl)-3-(fluoromethyl)oxetan-2-yl]methanol
CID 67783363
9-[(2R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136649956
(5R)-5-(6-aminopurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol
CID 57078975
(2R,3S,4S,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-ol
CID 6482482
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553
9-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 135911972
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol
CID 71209801
(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
CID 11425524

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol (CID 91062063) is (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol is [N-]=[N+]=N[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H](CF)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is NNAKLHCTFQPXPV-ICERDWBASA-N. The full InChI is InChI=1S/C11H13FN8O3/c12-1-5-7(22)11(2-21,18-19-14)23-10(5)20-4-17-6-8(13)15-3-16-9(6)20/h3-5,7,10,21-22H,1-2H2,(H2,13,15,16)/t5-,7-,10+,11+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 324.28 g/mol, XLogP of -0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 91062063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).