(3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol

C19H20N6O2 — CID 24756300

IUPAC(3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol
SMILESCNc1ncnc2c1ncn2[C@@H]1CC[C@H](O)[C@H]2ON=C(c3ccccc3)[C@H]21
InChIInChI=1S/C19H20N6O2/c1-20-18-16-19(22-9-21-18)25(10-23-16)12-7-8-13(26)17-14(12)15(24-27-17)11-5-3-2-4-6-11/h2-6,9-10,12-14,17,26H,7-8H2,1H3,(H,20,21,22)/t12-,13+,14-,17-/m1/s1
InChIKeyVCFQWEOFZNTSKP-UMPJEAMMSA-N
MW364.41 g/mol
LogP1.98
Rot. Bonds3

About (3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol

(3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol (PubChem CID 24756300) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol
PubChem CID24756300
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name(3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol
SMILESCNc1ncnc2c1ncn2[C@@H]1CC[C@H](O)[C@H]2ON=C(c3ccccc3)[C@H]21
InChIInChI=1S/C19H20N6O2/c1-20-18-16-19(22-9-21-18)25(10-23-16)12-7-8-13(26)17-14(12)15(24-27-17)11-5-3-2-4-6-11/h2-6,9-10,12-14,17,26H,7-8H2,1H3,(H,20,21,22)/t12-,13+,14-,17-/m1/s1
InChIKeyVCFQWEOFZNTSKP-UMPJEAMMSA-N
XLogP1.98
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol with MolForge

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Related Compounds

[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol
CID 24854057
N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-2-methoxybenzamide
CID 110158038
(2R,3S,5S)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxan-3-ol
CID 10612692
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide
CID 110158013
5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 110154379
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3S,5R)-5-deuterio-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 171484455
(1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol
CID 67798034
(1R,2S,3S)-3-(6-aminopurin-9-yl)cyclopentane-1,2-diol;hydrochloride
CID 67400783
[(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol
CID 11818246
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol?
The IUPAC name of (3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol (CID 24756300) is (3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol.
What is the SMILES notation for (3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol?
The canonical SMILES for (3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol is CNc1ncnc2c1ncn2[C@@H]1CC[C@H](O)[C@H]2ON=C(c3ccccc3)[C@H]21.
What is the InChIKey of (3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol?
The InChIKey is VCFQWEOFZNTSKP-UMPJEAMMSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-20-18-16-19(22-9-21-18)25(10-23-16)12-7-8-13(26)17-14(12)15(24-27-17)11-5-3-2-4-6-11/h2-6,9-10,12-14,17,26H,7-8H2,1H3,(H,20,21,22)/t12-,13+,14-,17-/m1/s1.
What are the key properties of (3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol?
(3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol has a molecular weight of 364.41 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol is sourced from PubChem (CID 24756300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).