(2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C18H19N5O4 — CID 10571103

IUPAC(2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESNc1ncnc2c1ncn2[C@@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC[C@H]1O
InChIInChI=1S/C18H19N5O4/c19-16-13-17(21-8-20-16)23(9-22-13)14-11(24)6-25-12-7-26-18(27-15(12)14)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,24H,6-7H2,(H2,19,20,21)/t11-,12-,14+,15-,18-/m1/s1
InChIKeyUSGNGTOCFGLTFE-YYTKTWKHSA-N
MW369.38 g/mol
LogP0.82
Rot. Bonds2

About (2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 10571103) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is (2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID10571103
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name(2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESNc1ncnc2c1ncn2[C@@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC[C@H]1O
InChIInChI=1S/C18H19N5O4/c19-16-13-17(21-8-20-16)23(9-22-13)14-11(24)6-25-12-7-26-18(27-15(12)14)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,24H,6-7H2,(H2,19,20,21)/t11-,12-,14+,15-,18-/m1/s1
InChIKeyUSGNGTOCFGLTFE-YYTKTWKHSA-N
XLogP0.82
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol with MolForge

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Related Compounds

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
(4R)-3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 135258372
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
6-(6-aminopurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 142072673
3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;dihydrochloride
CID 23209333
8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 67045674
9-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]purin-6-amine
CID 10584868
9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine
CID 140503398
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
(6R,7aR)-6-(6-aminopurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol;phosphenous acid
CID 142072687
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine
CID 58940538

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 10571103) is (2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is Nc1ncnc2c1ncn2[C@@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC[C@H]1O.
What is the InChIKey of (2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is USGNGTOCFGLTFE-YYTKTWKHSA-N. The full InChI is InChI=1S/C18H19N5O4/c19-16-13-17(21-8-20-16)23(9-22-13)14-11(24)6-25-12-7-26-18(27-15(12)14)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,24H,6-7H2,(H2,19,20,21)/t11-,12-,14+,15-,18-/m1/s1.
What are the key properties of (2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 369.38 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 10571103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).