[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate

C24H24FN5O8 — CID 24813405

IUPAC[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC(C)=O)[C@@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C24H24FN5O8/c1-12(31)35-9-16-19(36-13(2)32)17(25)20(37-14(3)33)24(38-16)30-11-28-18-21(26-10-27-22(18)30)29-23(34)15-7-5-4-6-8-15/h4-8,10-11,16-17,19-20,24H,9H2,1-3H3,(H,26,27,29,34)/t16-,17+,19-,20-,24-/m1/s1
InChIKeyKYUWFIAPDKRFCI-YPTMSUPPSA-N
MW529.48 g/mol
LogP1.74
Rot. Bonds7

About [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate (PubChem CID 24813405) has the molecular formula C24H24FN5O8 and a molecular weight of 529.48 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate
PubChem CID24813405
Molecular FormulaC24H24FN5O8
Molecular Weight529.48 g/mol
Exact Mass529.16
IUPAC Name[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC(C)=O)[C@@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C24H24FN5O8/c1-12(31)35-9-16-19(36-13(2)32)17(25)20(37-14(3)33)24(38-16)30-11-28-18-21(26-10-27-22(18)30)29-23(34)15-7-5-4-6-8-15/h4-8,10-11,16-17,19-20,24H,9H2,1-3H3,(H,26,27,29,34)/t16-,17+,19-,20-,24-/m1/s1
InChIKeyKYUWFIAPDKRFCI-YPTMSUPPSA-N
XLogP1.74
TPSA160.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate with MolForge

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Related Compounds

(2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid
CID 134159782
N6-Benzoyladenosine
CID 11728391
N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide
CID 16745880
N(6)-benzoyl-cyclic AMP
CID 3036904
Ins49266
CID 91827342
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]benzamide
CID 10575009
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 11583238
2-[(4-carboxamidophenyl)ethynyl]-N6-methoxyadenosine
CID 16115479
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-(3-carbamoylphenyl)ethyl]amino]butanoic acid
CID 137660041
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)propyl]amino]butanoic acid
CID 155512050
(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]pentanoic acid
CID 155512611
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid
CID 155554732

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate (CID 24813405) is [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC(C)=O)[C@@H](F)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate?
The InChIKey is KYUWFIAPDKRFCI-YPTMSUPPSA-N. The full InChI is InChI=1S/C24H24FN5O8/c1-12(31)35-9-16-19(36-13(2)32)17(25)20(37-14(3)33)24(38-16)30-11-28-18-21(26-10-27-22(18)30)29-23(34)15-7-5-4-6-8-15/h4-8,10-11,16-17,19-20,24H,9H2,1-3H3,(H,26,27,29,34)/t16-,17+,19-,20-,24-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate has a molecular weight of 529.48 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate is sourced from PubChem (CID 24813405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).