N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide

C25H22FN5O4 — CID 58060808

IUPACN-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@H]1F)c1ccccc1
InChIInChI=1S/C25H22FN5O4/c26-19-17(11-33-18-12-34-25(35-21(18)19)16-9-5-2-6-10-16)31-14-29-20-22(27-13-28-23(20)31)30-24(32)15-7-3-1-4-8-15/h1-10,13-14,17-19,21,25H,11-12H2,(H,27,28,30,32)/t17-,18-,19+,21?,25-/m1/s1
InChIKeySSCZTEUZNWMHFG-ZUYVZYITSA-N
MW475.48 g/mol
LogP3.47
Rot. Bonds4

About N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide

N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide (PubChem CID 58060808) has the molecular formula C25H22FN5O4 and a molecular weight of 475.48 g/mol. Its IUPAC name is N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide
PubChem CID58060808
Molecular FormulaC25H22FN5O4
Molecular Weight475.48 g/mol
Exact Mass475.17
IUPAC NameN-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@H]1F)c1ccccc1
InChIInChI=1S/C25H22FN5O4/c26-19-17(11-33-18-12-34-25(35-21(18)19)16-9-5-2-6-10-16)31-14-29-20-22(27-13-28-23(20)31)30-24(32)15-7-3-1-4-8-15/h1-10,13-14,17-19,21,25H,11-12H2,(H,27,28,30,32)/t17-,18-,19+,21?,25-/m1/s1
InChIKeySSCZTEUZNWMHFG-ZUYVZYITSA-N
XLogP3.47
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 175295617
N-[9-[(3R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]purin-6-yl]benzamide
CID 178066679
N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 160604425
[(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 165174593
N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-(1-phenylethenylamino)purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 159803731
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
sodium N-[9-(7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]benzamide
CID 73325023
9-[(2R,4aR,8S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]purin-6-amine
CID 10713051
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
N-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide
CID 44523551

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide (CID 58060808) is N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2[C@@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@H]1F)c1ccccc1.
What is the InChIKey of N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide?
The InChIKey is SSCZTEUZNWMHFG-ZUYVZYITSA-N. The full InChI is InChI=1S/C25H22FN5O4/c26-19-17(11-33-18-12-34-25(35-21(18)19)16-9-5-2-6-10-16)31-14-29-20-22(27-13-28-23(20)31)30-24(32)15-7-3-1-4-8-15/h1-10,13-14,17-19,21,25H,11-12H2,(H,27,28,30,32)/t17-,18-,19+,21?,25-/m1/s1.
What are the key properties of N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide?
N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide has a molecular weight of 475.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide is sourced from PubChem (CID 58060808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).